Publication Information

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721, 809, 846, 1194, 1781, 1955, 1962, 2019, 2032, 2048, 2171, 2208, 2266, 2277, 2382, 2683, 2695, 2796, 2887], 'is,': [160, 266, 722, 810, 1963, 2172, 2209, 2267], 'first': [161, 402, 1772, 1964, 2288], 'increasing': [162, 456, 1498, 1669, 1799, 1960, 2025, 2136, 2450, 2688, 2700, 2772], 'then': [164, 404, 1969], 'decreasing.': [165], 'mechanism': [167], 'behind': [168, 2492, 2897], 'phenomenon': [170, 1512, 2899], 'is': [171, 702, 708, 725, 730, 779, 795, 814, 1068, 1084, 1097, 1104, 1120, 1125, 1191, 1196, 1267, 1286, 1318, 1323, 1385, 1524, 1582, 1609, 1621, 1753, 1831, 1870, 1931, 1940, 2039, 2060, 2074, 2205, 2271, 2413, 2429, 2457, 2550, 2588, 2622, 2778, 2890, 2921, 2933, 2944, 2988, 4056], 'intriguing.': [172], 'Through': [173, 2498], 'first-principles': [174, 588, 1357, 2499], 'calculations': [175, 873, 953, 964, 1210], 'coupled': [176], 'Boltzmann': [179, 605, 967, 1344], 'transport': [180, 228, 462, 606, 741, 764, 807, 833, 962, 968, 1204, 1337, 1345, 1484, 1657, 1868, 2079, 2238, 2348, 2427, 2473, 2496, 2566, 2578, 2617, 2664, 4050], 'equation,': [181], 'we': [182, 528, 537, 608, 844, 1475, 1740, 1771, 2001, 2309, 2324, 2502, 2748], 'demonstrate': [183, 845, 2481], 'typical': [184], 'trends': [185, 2132, 2836], 'respect': [191], 'through': [194, 556, 1347, 2954, 2977, 3248], 'band': [195, 205, 208, 558, 564, 621, 681, 715, 1099, 1374, 1417, 1624, 1990, 2063, 2507, 2540, 2634, 2762, 2888], 'structure': [196, 872, 952, 1367, 1375, 1414, 1418, 1987, 1991, 2508, 2763, 4054], 'analysis.': [197, 2854], 'bandgap': [199, 707, 729, 1589, 1597, 1653, 1695, 1735, 1752, 2109, 2386, 2412, 2456, 2549], 'bandwidths': [201, 562, 755, 818, 2154, 2160, 2333, 2375, 2572, 2653], 'valence': [204, 680], 'conduction': [207, 678, 714], 'jointly': [209], 'determine': [210, 2471, 2564], 'effectiveness': [212], 'thermal': [214, 219, 302, 382, 1600, 1934, 1938, 2533, 2676], 'activation.': [215], 'Ineffective': [216], 'or': [217, 225, 679, 713, 841, 1662, 2185, 2402, 2438, 2542, 2672], 'effective': [218, 1145, 2183], 'activation': [220, 1601, 1939, 2534, 2677], 'leads': [221], 'one-': [224, 849, 2755], 'two-band': [227, 250, 256, 812, 851, 1952, 2431, 2692, 2757], 'respectively.': [230, 2759], 'Under': [231, 1211, 2674], 'thermal-activation': [233, 1949], 'mechanism,': [234, 1950, 2678], 'one-band': [243, 723, 1656, 2237, 2680], 'model': [244, 724, 765, 813, 1875, 1884, 1953, 2428, 2432, 2523, 2579, 2681, 2693], 'but': [245, 2894], 'relationship': [247, 520, 613, 2200, 2248, 2390, 2505, 2768, 2872], 'model.': [251, 2474, 2567], 'In': [252, 525, 623, 965, 1519, 2253, 2452, 2711], 'particular,': [253, 2254], 'model,': [257, 2239, 2758], 'might': [260, 737], 'show': [261, 300, 2031, 2381], 'an': [262, 459, 1786, 1921, 3447], 'ambipolar': [263, 461, 1787, 1816, 1923, 2268, 2289, 2709, 2731], 'its': [267, 1373, 1975], 'sign': [268, 450, 1807, 1914, 1976], 'changes': [269, 1797, 1958, 1977, 2448, 2698], 'at': [270, 410, 743, 1101, 1553, 1616, 1790, 1802, 1928, 1966, 1971, 1978, 2013, 2191, 2255, 2421, 2605, 2639, 2703, 3993], 'high': [271, 304, 744, 1617, 1804, 1929, 1972, 2192, 2422, 2606, 2641, 2705], 'temperature.': [272], 'Download': [273, 275, 1423, 1425, 1726, 1728, 1996, 1998, 2125, 2127], 'figure': [274, 325, 1424, 1727, 1997, 2126], 'PowerPoint': [276, 1426, 1729, 1999, 2128], 'Introduction': [277], '(OTEs)': [281], 'have': [282, 287, 321, 341, 345, 423, 474, 905, 2283, 2477, 2733], 'aroused': [283], 'great': [284], 'interests': [285], 'been': [288, 342, 346, 424, 468, 906, 2478, 2721, 2734], 'rapidly': [289, 322], 'developed': [290, 323], 'recent': [292], 'years.1–7': [293], 'Compared': [294], 'inorganic': [296], 'OTEs': [299, 2476, 2513], 'lower': [301], 'conductivity,': [303, 972], 'cost-effectiveness,': [305], 'low': [307, 1827, 1967], 'toxicity.': [308], 'Doping': [309, 3050, 3929], 'conducting': [310], 'polymers': [311, 320, 1764], 'are': [312, 760, 823, 892, 978, 1172, 1185, 1404, 1702, 1708, 2116, 2122, 2143, 2165, 2310, 2338, 2419, 2573, 2654], 'very': [313, 1803, 1826, 2287, 2640, 2704], 'promising': [314], 'OTEs.': [315], 'Both': [316], 'p-': [317, 1661, 1686, 2139, 3112], 'n-type': [319, 1663, 1688, 2141, 2214, 2262], 'merit': [327], 'zT': [328], '10−3': [331], '0.4.3,8': [333], 'effects': [335, 478], 'oxidation,9': [337], 'pressure,10': [338], 'studied.': [343], 'There': [344, 2932], 'many': [347], 'experimental': [348], 'results11,12': [349], 'demonstrating': [350, 458], 'coefficient,': [356, 976, 2488], 'S.': [357, 3357, 3677], 'example,': [359, 431, 2789, 2864], 'polymer': [362, 875, 900, 1744, 2524], 'blends': [363], 'poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate)/polypyrrole': [364], '(PEDOT:PSS/PPy),': [365], 'Li': [366, 3348, 3911], 'et': [367, 390, 394, 435, 472, 2281], 'al.13': [368], 'showed': [369, 396], 'S': [371, 401, 522, 615, 636, 689, 1007, 1147, 1152, 1154, 1159, 1195, 1494, 1527, 1675, 1795, 1809, 1834, 1836, 1916, 1956, 2021, 2055, 2073, 2089, 2134, 2250, 2260, 2392, 2446, 2684, 2696, 2707, 2719, 2770, 2807, 2838], 'monotonically': [372, 1495, 1666, 2022, 2685], 'T.': [375, 412, 524, 1618, 1670, 1698, 1981, 2026, 2112, 2252, 2451, 2607, 2642, 2773, 3213], 'doped': [377, 670, 1206], 'poly(2,5-bis(3-tetradecylthiophen-2-yl)thieno[3,2-b]thiophene)': [378], '(PBTTT)': [379], 'films': [380], 'annealing': [383], 'beforehand': [384], 'potassium-doped': [386], 'poly(nickel-ethylenetetrathiolate)': [387], '[poly(Ni-ett)],': [388], 'Zhang': [389, 3045, 3123, 3150, 3184, 3284, 3371, 3377, 3414, 3915], 'al.14': [391], 'Sun': [393, 3092, 3152, 3326, 3373, 3404, 3427], 'al.15': [395], 'when': [398, 705, 775, 791, 1087, 2410, 2454, 2532], 'T': [399, 617, 634, 647, 692, 1011, 1063, 1308, 1499, 1554, 1859, 1892, 1930, 2137, 2256, 2394, 2795, 2840], 'increases,': [400, 403, 1860], 'levels': [405], 'off,': [406], 'finally': [408], 'decreases': [409, 1970], 'higher': [411, 1980], 'It': [413, 701, 1190, 2270], 'must': [414], 'be': [415, 491, 547, 554, 573, 673, 867, 1149, 1223, 1471, 1514, 1560, 1766, 1819, 2052, 2148, 2468, 2536, 2561, 2603, 2636, 2754, 2827, 2879, 2901], 'mentioned': [416], 'thermopower': [418, 2290], 'measurements': [419], 'conductors': [422], 'performed': [425], 'long': [428, 1328], 'time.': [429], '1986,': [433, 2279], 'Zhu': [434, 2280, 2994, 3104, 3132, 3157, 3292, 3301, 3334, 3381, 3436, 3456, 3464, 4062], 'al.16': [436, 2282], 'measured': [437, 2735], 'β-(Bis(ethylenedithio)tetrathiafulvalene)2BrI2': [442], '(β-(BEDT-TTF)2BrI2)': [443], 'surprisingly,': [445], 'coefficients': [447, 859, 963, 1175, 1338], 'even': [448, 1552, 1615, 1901, 2638], 'change': [449, 1696, 2110], 'negative': [452, 1201, 1794], 'positive': [454, 1197, 1493, 2020], 'temperature,': [457, 745], 'exotic': [460, 1922, 2317], 'behavior.': [463, 1491, 1658, 1924, 2269, 2318, 2497, 2710], 'Such': [464, 1815], 'behavior': [465, 545, 1485, 1506, 1817, 1869, 2080, 2732], 'has': [466, 1785, 2708, 2813], 'never': [467], 'explained.': [469, 868], 'Recently,': [470], 'al.17': [473], 'shown': [475, 555, 1811], 'significant': [476], 'boosting': [477], 'polaron': [480, 494, 510], 'bands': [481], 'K-doped': [483], 'poly(Ni-ett),': [484], 'abnormal': [487, 540], 'can': [490, 546, 572, 672, 866, 1148, 1222, 1470, 1513, 1559, 1765, 1818, 2147, 2242, 2535, 2635, 2749, 2764, 2799, 2826, 2833], 'explained': [492, 1515, 1820], 'by': [493, 750, 1388, 1516, 1822, 1872, 2803, 2856, 2946, 3446, 3895, 4018], 'formation.': [495], 'We': [496, 566, 1779, 2774, 2883], 'note': [497], 'number': [500], 'complicating': [502], 'factors': [503], '(e.g.,': [504], 'structural': [505], 'deformation,': [506], 'dominant': [507], 'dopant,': [508], 'formation)': [511], 'were': [512, 934, 1339], 'included': [513], 'previous': [515, 1759], 'work': [516, 2943, 3019, 4087], 'understand': [518, 611, 2904], 'between': [521, 614, 1271, 2201, 2249, 2391, 2506, 2769, 2873], 'this': [526, 1520, 2898], 'work,': [527], 'intend': [529], 'avoid': [531], 'complexation': [533], 'doping,': [535, 1664], 'illustrate': [538], 'versus': [543], 'understood': [548, 1561], 'electronic': [550], 'structures,': [551], 'as': [552, 2384, 2909], 'will': [553, 804, 830, 2051, 2345, 2661, 2878], 'different': [557, 903, 2483], 'structures': [559], 'variant': [561], 'gaps.': [565], 'believe': [567, 2775], 'such': [568, 2316, 2908], 'basic': [570], 'understanding': [571, 2777], 'extended': [574], 'situation': [578, 1634], 'only': [580, 710, 784, 1086, 1623, 1852, 2062, 2538, 2644], 'analysis': [581], 'density': [583, 592], 'states': [585], '(DOS).': [586], 'Applying': [587], 'computations': [589], 'based': [590, 1341, 2841, 2851], 'on': [591, 767, 1342, 2320, 2581, 2842, 2852, 3111, 3390, 3859], 'functional': [593], 'theory': [594], 'deformation': [597], '(DP)': [599], 'approximation18–20': [600], 'combination': [602], 'equation,21,22': [607], 'try': [609], 'intrinsic': [620], 'structure.': [622], 'fact,': [624], 'textbook': [627], 'knowledge,': [628], 'metallic': [630, 1490, 1505], 'behavior,23S': [631], '(': [635, 651, 688, 987, 992, 1014, 1019, 1027, 1043, 1052, 1053, 1076, 1111, 1231, 1242, 1258, 1278, 1297, 1439, 1449, 1541, 1572], '=': [637, 658, 690, 929, 982, 1008, 1047, 1110, 1153, 1230, 1305, 1543, 1555, 2822], '−': [638, 988, 1015, 1056, 1253, 1260], 'π': [639, 1233], '2': [640, 984, 1232, 1249, 1285, 1304, 1311, 1672], '3': [641, 1523, 1830, 1983, 2050], 'k': [642, 645, 986, 994, 998, 1001, 1003, 1005, 1013, 1021, 1025, 1029, 1035, 1037, 1039, 1045, 1055, 1061, 1078, 1083, 1109, 1117, 1119, 1229, 1238, 1243, 1245, 1252, 1255, 1272, 1279, 1281, 1298, 1300, 1306, 1331, 1574, 1579], 'B': [643, 646, 1062, 1307, 3869], 'e': [644, 983, 1009, 1440], 'd': [648, 654], 'ln': [649], 'σ': [650, 981, 1010, 1156, 1161, 1163, 1166, 1532, 1535, 1537, 1540, 1542, 1544, 1547, 1840, 1843, 1845, 1848], 'ε': [652, 655, 657, 659, 993, 997, 1020, 1024, 1028, 1031, 1044, 1054, 1057, 1077, 1082, 1118, 1251, 1254, 1573, 1578], ')': [653, 995, 999, 1022, 1026, 1033, 1046, 1059, 1064, 1079, 1115, 1236, 1247, 1257, 1263, 1283, 1302, 1441, 1451, 1575], '|': [656, 1240, 1248, 1276, 1284, 1295, 1303, 1411, 1429, 1673, 1984, 2087], 'F': [660, 1032, 1058], 'see': [662, 696], 'Supporting': [663, 697, 2405, 2441, 2917, 2919], 'Information': [664, 698, 2406, 2442, 2918, 2920, 2941, 4039], 'Figure': [665, 699, 1409, 1501, 1550, 1671, 1813, 1877, 1886, 1982, 2016, 2085, 2306, 2407, 2443, 3609], 'S1)': [666], 'semiconductors,24': [669], 'carriers': [671], 'thermally': [674, 2595, 2628], 'activated': [675, 2596, 2629], '(VB),': [682], 'leading': [683, 1919], '1/T': [686], 'C': [691, 1313], '+': [693, 926, 1065, 1158, 1165, 1546], 'D': [694], 'S2).': [700], 'expected': [703], 'large,': [709], 'VB': [712, 734, 757, 801, 820, 827, 840, 1138, 1155, 1157, 1164, 1177, 1487, 1533, 1545, 1603, 1620, 1841, 1882, 2008, 2059, 2078, 2156, 2162, 2335, 2342, 2401, 2437, 2464, 2557, 2610, 2658, 2671], '(CB)': [716], 'participates': [717, 787, 1854, 2647], 'transport,': [720, 1143, 2067], 'applicable.': [726, 815], 'When': [727, 2585, 2619], 'small': [731, 825, 1584, 1944, 2197, 2329, 2340, 2359, 2372, 2414, 2458, 2551, 2656], 'enough,': [732, 2415, 2459, 2552], 'CB': [736, 759, 803, 822, 829, 1140, 1160, 1162, 1167, 1538, 1548, 1581, 1605, 1614, 1639, 1837, 1846, 1853, 1873, 2164, 2337, 2344, 2377, 2403, 2439, 2466, 2559, 2612, 2660], 'participate': [738, 805, 831, 2346, 2613, 2662], 'together': [742, 834, 2349, 2665], 'their': [747, 751, 950], 'contributions': [748], 'determined': [749, 1871], 'bandwidths.': [752], 'If': [753, 816, 1136, 2547, 2651], 'widely': [761], 'different,': [762, 2207], 'depends': [766, 2580], 'location': [769, 1712], 'Fermi': [772, 777, 793, 837, 1094, 1106, 1478, 1636, 1714, 1775, 2004, 2398, 2434, 2586, 2620, 2668], 'level.': [773, 1095], 'Specifically,': [774, 2568], 'level': [778, 794, 838, 1479, 1637, 1715, 1776, 2005, 2399, 2435, 2587, 2621, 2669], 'broad': [782], 'band,': [783, 799, 2593], 'broadband': [786, 2601, 2646], 'transport.': [789, 1627, 1857, 2189, 2546, 2649], 'While': [790], 'narrow': [798, 2592, 2633], 'together,': [808], 'difference,': [826, 2341, 2576, 2657], 'inside': [839, 1480, 1638, 1777, 2006, 2400, 2436, 2670], 'CB.': [842, 1778, 2158, 2673], 'Here,': [843], 'using': [847], 'models,': [852], 'found': [860, 2479, 2722], 'PPy': [862, 909, 921, 1369, 1461, 1469, 1648, 1691], 'poly(Ni-tetrathiofulvalenetetrathiolate)': [864], '[poly(Ni-ttftt)]25': [865], 'Computational': [869], 'Methods': [870], 'Electronic': [871], 'backbones': [876], 'lie': [877], 'along': [878, 886], 'X': [880, 944], 'axis,': [881], 'vacuums': [884], 'layers': [885], 'Y': [888], 'Z': [890], 'axes': [891], 'large': [893, 1588, 1596, 1926, 2530], 'enough': [894], 'ensure': [896], 'isolated': [898], '"ideal"': [899], 'chains.': [901], 'functionals': [904], 'adopted': [907, 935, 2368], 'poly(Ni-ttftt).': [911, 1995], 'projector': [913], 'augmented': [914], 'wave': [915, 1329], 'method': [916], 'Perdew–Burke–Ernzerhof': [918], '(PBE)26': [919], 'local-density': [923], 'approximation': [924, 1214], '(LDA)': [925], 'U': [927], '(U': [928], '6.04': [930], 'eV)27': [931], 'poly(Ni-ttftt)': [933, 1745, 2010, 2105, 2232], 'optimization': [938], 'lattice': [941], 'parameters': [942], 'axis': [945], 'ionic': [947], 'positions': [948], 'electron': [951, 1203], 'Vienna': [956], 'Ab': [957, 3750], 'initio': [958], 'Simulation': [959], 'Package.28': [960], 'theory,29': [969], 'electrical': [971, 1188, 2597, 2630], 'σ,': [973, 1677, 2091], 'S,': [977], 'expressed': [979, 1150, 1224], 'as:': [980], '∑': [985, 1012, 1237], '∂': [989, 996, 1016, 1023, 1073, 1081, 1569, 1577], 'f': [990, 1017, 1041, 1074, 1570], '0': [991, 1018, 1042, 1075, 1571], 'v': [1000, 1002, 1034, 1036, 1108], 'τ': [1004, 1038, 1228], '(1)': [1006, 1565, 2383, 2569], '-': [1030], '(2)where': [1040], '1': [1048, 1066, 1112, 1226, 1259, 1310, 1410, 1428, 1438, 1448], '/': [1049, 1060, 1080, 1113, 1227, 1234, 1312, 1534, 1539, 1576, 1842, 1847], '[': [1050], 'exp': [1051], ']': [1067], 'Fermi–Dirac': [1070], 'distribution': [1071], 'function;': [1072], 'nonzero': [1085], 'εk': [1088, 1096], 'locates': [1089], 'within': [1090], 'kBT': [1091], 'near': [1092], 'energy': [1100], 'k-point;': [1102], 'εF': [1103], 'energy;': [1107], 'ℏ': [1114, 1235], '∇': [1116], 'group': [1122], 'velocity;': [1123], 'τk': [1124], 'relaxation': [1127, 1220, 1352], 'time': [1128, 1209, 1221, 1353], 'due': [1129], 'scattering': [1131, 1269, 1288, 2861, 2866], 'phonons': [1133], 'and/or': [1134], 'disorders/impurities.': [1135], 'contribute': [1141], 'total': [1146], 'as30:': [1151], '(3)Here,': [1168], 'SVB': [1169, 1529, 1682, 1906, 2096], 'SCB': [1171, 1684, 2043, 2098], 'CB,': [1179], 'respectively,': [1180, 2170, 2240], 'σVB': [1182, 1678, 1927, 2092], 'σCB': [1184], 'corresponding': [1187], 'conductivities.': [1189], 'worth': [1192], 'noting': [1193], 'hole': [1199], 'semiconductors.': [1207], 'Relaxation': [1208], 'DP': [1213, 1319, 1389, 1395, 1399, 1435, 1445], 'longitudinal': [1216], 'phonon': [1217, 2869], 'scattering,': [1218, 2870], 'as21:': [1225], '′': [1239, 1246, 1256, 1282, 1301], 'M': [1241, 1277, 1296], 'δ(': [1250], 'cos': [1261], 'θ': [1262, 1266], 'where': [1265, 1316], 'angle': [1270], 'k′,': [1274], 'matrix': [1289], 'element,': [1290], 'which': [1291, 2046, 2241, 2298, 2424], 'takes': [1292], 'form': [1294], 'E': [1309, 1437, 1447], 'ii': [1314], 'E1': [1317], 'constant': [1320, 1390, 1393], 'Cii': [1322, 1453], 'elastic': [1324, 1392, 1402], 'constant,': [1325], 'limit': [1330], '→': [1332], '0.': [1333], '(TE)': [1336], 'calculated': [1340, 1377, 1751], 'equation': [1346], 'BoltzTrap': [1348], 'program.31': [1349], 'Last,': [1350], 'was': [1354, 1370, 1376, 2367], 'obtained': [1355], 'calculations.21,32': [1358], 'Results': [1359, 2380], 'Discussion': [1361], 'First': [1362], 'all,': [1364], 'geometric': [1366], 'optimized,': [1371], '(Figures': [1378, 1640, 1746], '1a': [1379], '1b).': [1381, 1593], 'electron–phonon': [1383], 'coupling': [1384], 'quantitatively': [1386], 'described': [1387], 'theory,': [1396], 'all': [1398], 'constants': [1400, 1403], 'summarized': [1405], 'Table': [1407, 1427], '1.': [1408, 3024], '(a)': [1412, 1699, 1985, 2113], 'Chemical': [1413, 1986, 4045], '(b)': [1416, 1989], 'DOS': [1420, 1993, 2844], 'PPy.': [1422], 'Elastic': [1431], 'Constant,': [1432, 1436, 1446], 'Cii,': [1433], 'Electron': [1434], 'Hole': [1444, 3900], 'h': [1450], 'Polymer': [1452], '(10−8': [1454], 'J': [1455], 'm−1)': [1456], 'E1(e)': [1457], '(eV)': [1458, 1460], 'E1(h)': [1459], '8.766': [1462], '5.57': [1463], '4.86': [1464], 'Poly(Ni-ttftt)': [1465], '7.379': [1466], '4.39': [1467], '1.85': [1468], 'easily': [1472], 'p-doped.33–36': [1473], 'So,': [1474, 1607, 1866, 2058, 2190, 2608, 2643, 2760], 'placed': [1476, 1773, 2002, 2589], 'VB,': [1481], 'belongs': [1488], '2a,': [1502], 'compliant': [1503], '(Figure': [1507, 1592, 1849, 2081], '2c,': [1508], 'hollow': [1509, 1888, 2083], 'line).': [1510, 2084], 'This': [1511, 1628, 2146, 2942], 'eq': [1517], '3.': [1518, 1824, 3063], 'case,': [1521], 'eq.': [1522, 1823, 1829, 1911, 2049, 2225], 'simplified': [1525, 1832, 2053], '≈': [1528, 1835, 2056], 'because': [1530, 1585, 1838, 2810], '≫': [1536, 2037, 2218], '2b)': [1551], '600': [1556], 'K.': [1557, 3048, 3796], 'These': [1558], 'two': [1563], 'aspects:': [1564], 'term': [1567], 'vanishingly': [1583], '(1.74': [1590], 'eV)': [1591], '(2)': [1594, 2409, 2650], 'also': [1598, 1630], 'makes': [1599], 'impossible.': [1606], 'there': [1608], 'hardly': [1610], 'any': [1611], 'electrons': [1612], 'Therefore,': [1619], 'participating': [1625, 2064], 'causality': [1629], 'applies': [1631], '2d–2f).': [1641], 'To': [1642, 1730, 2356], 'summarize,': [1643], 'TE': [1645, 1738, 2874], 'properties': [1646, 2875], '1.74': [1651, 1693], 'eV': [1652, 1694, 2108], 'belong': [1654], 'either': [1660], '|S|': [1665], 'Total': [1674, 2088], 'σCB,': [1680, 2094], 'doping': [1689, 1722, 2103, 2142, 2215, 2230, 2263, 2583], '(c)': [1701, 2115], 'p-doping.': [1704, 2124], '(d)': [1705, 2119], '(f)': [1707, 2121], 'n-doping.': [1710, 2118], '(EF)': [1716], 'insert': [1719], 'indicates': [1720], 'concentration': [1723], 'type.': [1725, 2584], 'reveal': [1731], 'role': [1733], 'properties,': [1739], 'studied': [1741], 'metal': [1742], 'coordinated': [1743], '3a': [1747], '3b).': [1749], '0.12': [1754, 2107], 'eV,': [1755, 2169], 'consistent': [1756, 2075], 'result.25': [1760], 'Since': [1761], 'nickel-coordinated': [1763], 'n-doped': [1767], 'experiment,15,25': [1770], 'find': [1780], 'namely,': [1789], 'relatively': [1791, 2173], 'low-temperature': [1792], 'range,': [1793], 'nonmonotonically': [1796, 1957, 2447, 2697], 'T,': [1800, 1805, 1828, 1961, 1968, 1973, 2193, 2423, 2689, 2701, 2706, 2809], 'changes,': [1810], '4a.': [1814, 2307], 'again': [1821], 'At': [1825], '≪': [1844], '4b),': [1850], 'so': [1851], 'As': [1858, 1891], 'σVB/σ': [1861, 1896, 1902, 2036, 2202, 2210, 2217, 2416], 'σCB/σ': [1863, 1898, 2038, 2204, 2212, 2219, 2418], 'get': [1864, 1899], 'close.': [1865], '(metallic': [1874], '4c,': [1878, 1887], 'cross': [1879], 'line)': [1880, 1889], '(semiconductor': [1883], 'together.': [1890, 2618], 'continues': [1893], 'rise,': [1895], 'closer,': [1900], '∼': [1903, 2211], 'σCB/σ,': [1904], '>': [1907, 2044, 2257], 'SCB,': [1908], 'according': [1909], '3,': [1912, 2226], 'becomes': [1917, 2264, 2395], 'positive,': [1918, 2265], 'attributed': [1932, 1941, 2149], 'activation,': [1935], 'bandgap.': [1945], 'Overall,': [1946], 'determines': [1954], 'much': [1979, 2040], 'Then': [2000], 'look': [2012], 'p-type': [2014, 2102, 2221, 2229, 2354], 'doping.': [2015, 2222, 2355], '4d': [2017], 'Figures': [2027], '4e': [2028], '4f': [2030], 'impact': [2034], 'greater': [2041], 'SVB,': [2045], 'means': [2047, 2425, 2682, 2694], 'SVB.': [2057], '4f,': [2082], '4': [2086], 'n-': [2100, 2227, 2352], 'poly(Ni-ttftt),': [2130], 'completely': [2144], 'different.': [2145], 'difference': [2152], '0.86': [2166], '0.31': [2168], 'big': [2174, 2575], 'difference.': [2175], 'wider': [2177], 'bandwidth,': [2179], 'smaller': [2181], 'mass,': [2184], 'better': [2187, 2776], 'given': [2194, 2327], 'fixed': [2196], 'bandgap,': [2198, 2330, 2360, 2531], 'quite': [2206, 2303], 'According': [2223], 'correspond': [2233], 'two-': [2235], 'explain': [2243, 2766], '400': [2258], 'K,': [2259], 'most': [2272], 'interesting': [2273], 'mention': [2275], 'here': [2276], 'already': [2284], 'observed': [2285], '(BEDT-TTF)2BrI2,': [2292], 'donor–acceptor-type': [2294], 'conductor,': [2296], 'Seeback': [2300], 'looked': [2302], 'similar': [2304], 'Currently,': [2308], 'investigating': [2311], 'details': [2314], 'Based': [2319, 3110], 'above': [2322], 'results,': [2323], 'conclude': [2325], 'that,': [2326], 'if': [2331, 2570], 'obtain': [2357], 'scissor': [2362], 'operator': [2363], 'Boltztrap': [2365], 'program': [2366], 'PPy,': [2370, 2725], 'differences': [2373], 'VB.': [2379], 'gets': [2387], 'smaller,': [2388], '(see': [2404, 2440], 'S4),': [2408], 'close': [2420], 'S5)': [2444], 'short,': [2453], 'bandwidth': [2461, 2554], 'should': [2467, 2560, 2602], 'considered': [2469, 2562, 2604], 'Conclusions': [2475], 'vastly': [2482], 'dependent': [2485], 'indicating': [2489], 'rich': [2490], 'physics': [2491, 2896], 'computational': [2500], 'study,': [2501], 'revealed': [2503], '(bandgap': [2509], 'bandwidth)': [2511], 'some': [2522], 'systems.': [2525], 'case': [2528, 2912], 'excluded,': [2537], 'one': [2539], '(VB': [2541], 'CB)': [2543], 'contributes': [2544], 'conductivity': [2598, 2631], '(two-band': [2614], 'model)': [2615], 'located': [2623], 'broadband,': [2626], 'ignored': [2637], 'and,': [2702], 'experiment,': [2713], 'had': [2720], 'PF6−-doped': [2724], 'iodine-doped': [2727], 'polyacetylene37': [2728], '(BEDT-TTF)2BrI2,16': [2737], 'tetrathiafulvalene[bis-1,3-dithio-2-thione-4,5-dithiolato-nickelate]2': [2738], '(TTF[Ni(dmit)2]2),38': [2739], 'polyaniline': [2741], '(PANI)/Bi2S3.39': [2742], 'From': [2743], 'our': [2744, 2853], 'theoretical': [2745], 'studies': [2746], 'here,': [2747], 'attribute': [2750], 'these': [2751], 'behaviors': [2752], 'well': [2765], 'starting': [2780], 'point': [2781], 'material': [2783, 2798, 2819], 'design': [2784], 'targeted': [2786], 'properties.': [2787], 'experimentalists': [2790], 'may': [2791], 'choose': [2792], 'proper': [2794], 'exhibit': [2800], 'bigger': [2801], 'PF': [2802, 2821], 'trend': [2805], 'major': [2815], 'contribution': [2816], 'into': [2817], 'PF,': [2820], 'S2σ.': [2823], 'Our': [2824], 'results': [2825], 'generalized': [2828], 'amorphous': [2830, 2849], 'phases.': [2831], 'One': [2832], 'predict': [2834], 'crystals': [2847], 'phases': [2850], 'Furthermore,': [2855], 'considering': [2857], 'types': [2859], 'interaction,': [2862], 'ion': [2865], 'optical': [2868], 'accurately': [2881], 'understood.': [2882], 'need': [2884], 'stress': [2886], 'picture': [2889], 'simplest': [2892], 'picture,': [2893], 'could': [2900], 'employed': [2902], 'situations,': [2907], 'doping-induced': [2914], 'localized': [2915], 'DOS.': [2916], 'available': [2922], 'includes': [2924], 'additional': [2925], 'figures': [2926], 'results.': [2928], 'Conflict': [2929], 'Interest': [2931], 'no': [2934], 'conflict': [2935], 'interest': [2937], 'report.': [2939], 'Funding': [2940], 'supported': [2945], 'National': [2948, 2979], 'Natural': [2949], 'Science': [2950, 2972], 'Foundation': [2951], 'China': [2953, 2976], 'project': [2956], '"Science': [2957], 'Center': [2958], 'Luminescence': [2960], 'Aggregates"': [2963], '(SCELMA;': [2964], 'grant': [2965], 'no.': [2966, 2984], '201788102)': [2967], 'Ministry': [2970], 'Technology': [2974], 'R&D': [2981], 'Plan': [2982], '(grant': [2983], '2017YFA0204501).': [2985], 'Acknowledgments': [2986], 'Z.S.': [2987], 'deeply': [2989, 4057], 'indebted': [2990, 4058], 'Professor': [2992, 4060], 'Daoben': [2993, 4061], 'stimulating': [2997, 4065], 'discussion,': [2998, 4066], 'especially': [2999, 4067], 'his': [3001, 3017, 4069, 4085], 'introduction': [3002, 4070], 'fascinating': [3005, 4073], 'field': [3006, 4074], 'thermoelectric,': [3009, 4077], 'addition': [3011, 4079], 'bringing': [3013, 4081], 'attention': [3015, 4083], 'pioneering': [3018, 4086], 'ref': [3021, 4089], '16.': [3022, 3455, 4090], 'References': [3023], 'Bubnova': [3025], 'O.;': [3026], 'Crispin': [3027], 'X.Towards': [3028], 'Polymer-Based': [3029], 'Generators.Energy': [3032], 'Environ.': [3033], 'Sci.2012,': [3034], '5,': [3035, 3251], '9345–9362.': [3036], 'Google': [3037, 3061, 3089, 3120, 3147, 3175, 3207, 3226, 3253, 3273, 3321, 3345, 3368, 3401, 3453, 3478, 3509, 3525, 3547, 3574, 3597, 3623, 3638, 3654, 3696, 3713, 3740, 3763, 3780, 3791, 3811, 3833, 3874, 3908, 3942, 3958, 3976, 3999, 4028], 'Scholar': [3038, 3062, 3090, 3121, 3148, 3176, 3208, 3227, 3254, 3274, 3322, 3346, 3369, 3402, 3454, 3479, 3510, 3526, 3548, 3575, 3598, 3624, 3639, 3655, 3697, 3714, 3741, 3764, 3781, 3792, 3812, 3834, 3875, 3909, 3943, 3959, 3977, 4000, 4029], '2.': [3039], 'Kim': [3040], 'G.': [3041, 3795, 3886], 'H.;': [3042, 3232, 3279, 3289, 3411, 3413, 3797], 'Shao': [3043], 'L.;': [3044, 3073, 3179, 3407, 3409, 3531, 3553, 3557, 3984], 'K.;': [3046, 3702], 'Pipe': [3047], 'P.Engineered': [3049], 'Semiconductors': [3053, 3539], 'Enhanced': [3055, 3936], 'Efficiency.Nat.': [3057], 'Mater.2013,': [3058], '12,': [3059, 3271], '719–723.': [3060], 'Russ': [3064], 'B.;': [3065, 3675, 3841, 3846], 'Glaudell': [3066], 'A.;': [3067, 3131, 3300, 3433, 3722], 'Urban': [3068], 'J.': [3069, 3666, 3669, 3767, 3855], 'J.;': [3070, 3211, 3293, 3349, 3355, 3378, 3513, 3582, 3584, 3601, 3672, 3700, 3844, 3916, 3918, 3920], 'Chabinyc': [3071], 'M.': [3072, 3674], 'Segalman': [3074], 'R.': [3075, 3848], 'A.Organic': [3076], 'Energy': [3080, 3163], 'Harvesting': [3081], 'Control.Nat.': [3084], 'Rev.': [3085, 3709, 3736, 3759], 'Mater.2016,': [3086, 3450], '1,': [3087], '1–14.': [3088], '4.': [3091], 'Y.;': [3093, 3126, 3187, 3234, 3281, 3283, 3295, 3327, 3351, 3374, 3405, 3428, 3435, 3482, 3946, 4003], 'Sheng': [3094, 3324, 4006], 'P.;': [3095, 3325, 3421, 3459, 3884], 'Di': [3096, 3129, 3298, 3431], 'C.;': [3097, 3189, 3287, 3331, 3670, 3852, 3914, 4009], 'Jiao': [3098, 3328, 3375, 3425], 'F.;': [3099, 3124, 3285, 3329, 3376, 3415, 3426, 3717], 'Xu': [3100, 3155, 3296, 3332, 3354, 3379, 3418, 3671, 3919], 'W.;': [3101, 3156, 3291, 3297, 3333, 3380, 3419, 3484, 3580, 3658, 3922, 3980], 'Qiu': [3102, 3406], 'D.;': [3103, 3128, 3183, 3191, 3277, 3417, 3430, 3457, 3488, 3529, 3555, 3578, 3603, 3724, 3817, 3982], 'D.Organic': [3105, 3158], 'Devices': [3109], 'n-Type': [3114, 3309, 3438, 3688], 'Poly(Metal': [3115], '1,1,2,2-Ethenetetrathiolate)s.Adv.': [3116], 'Mater.2012,': [3117], '24,': [3118], '932–937.': [3119], '5.': [3122], 'Zang': [3125], 'Huang': [3127, 3276, 3416], 'C.': [3130, 3299, 3432, 3721], 'D.Flexible': [3133, 3437], 'Self-Powered': [3135], 'Temperature-Pressure': [3136], 'Dual-Parameter': [3137], 'Sensors': [3138], 'Using': [3139, 3754], 'Microstructure-Frame-Supported': [3140], 'Materials.Nat.': [3143], 'Commun.2015,': [3144], '6,': [3145], '8356.': [3146], '6.': [3149], 'Q.;': [3151, 3181, 3185, 3372, 3819], 'Y.': [3153, 3423], 'M.;': [3154, 3258, 3262, 3461, 3533, 3719, 3912, 4007], 'Materials:': [3160, 3614], 'Emerging': [3161], 'Green': [3162], 'Converting': [3165], 'Heat': [3166], 'Electricity': [3168], 'Directly': [3169], 'Efficiently.Adv.': [3171], 'Mater.2014,': [3172], '26,': [3173], '6829–6851.': [3174], '7.': [3177], 'Jiang': [3180, 3927], 'Zhao': [3182, 3233, 3485], 'Jia': [3186, 3352], 'Gu': [3188], 'Hu': [3190], 'Ma': [3192], 'Y.Triazine': [3193], 'Porphyrin-Based': [3195], 'Cross-Linked': [3196], 'Conjugated': [3197], 'Polymers:': [3198, 3497, 3968], 'Protonation-Assisted': [3199], 'Dissolution': [3200], 'Properties.CCS': [3203], 'Chem.2020,': [3204], '2,': [3205], '2688–2695.': [3206], '8.': [3209], 'He': [3210], 'Tritt': [3212], 'M.Advances': [3214], 'Research:': [3218], 'Looking': [3219], 'Back': [3220], 'Moving': [3222], 'Forward.Science2017,': [3223], '357,': [3224], '1369.': [3225], '9.': [3228], 'S.;': [3230, 3236, 3424, 3667, 3878, 3882], 'Deng': [3231, 3663, 4010], 'Ren': [3235], 'Fu': [3237], 'Q.The': [3238], 'Optimization': [3239], 'Properties': [3242, 3339, 3359, 3469, 3825, 3888], 'PEDOT:PSS': [3245], 'Thin': [3246, 3441, 3892], 'Film': [3247, 3893, 3934], 'Post-Treatment.RSC': [3249], 'Adv.2015,': [3250], '1910–1917.': [3252], '10.': [3255], 'Alsaleh': [3256], 'N.': [3257, 3837], 'Shoko': [3259], 'E.;': [3260], 'Arsalan': [3261], 'Schwingenschlögl': [3263], 'U.Thermoelectric': [3264], 'Pressure.Phys.': [3267], 'Status': [3268], 'Solidi': [3269], 'RRL2018,': [3270], '1800083.': [3272], '11.': [3275], 'Yao': [3278, 3921], 'Cui': [3280], 'Zou': [3282], 'Shen': [3288, 3356], 'Jin': [3290], 'Diao': [3294], 'D.Conjugated-Backbone': [3302], 'Effect': [3303], 'Small': [3306], 'Molecules': [3307], 'ZT': [3313], 'over': [3314, 4014], '0.2.J.': [3315], 'Am.': [3316, 3569], 'Chem.': [3317, 3505, 3543, 3570, 3592, 3593, 3618, 3829, 4024], 'Soc.2017,': [3318], '139,': [3319], '13013–13023.': [3320], '12.': [3323], 'D.Optimization': [3335], 'Poly[Cux(Cu-Ethylenetetrathiolate)].Synth.': [3341], 'Met.2014,': [3342], '188,': [3343], '111–115.': [3344], '13.': [3347], 'Du': [3350], 'R.;': [3353, 3924], 'Z.Thermoelectric': [3358], 'Flexible': [3361, 3932], 'PEDOT:PSS/Polypyrrole/Paper': [3362], 'Nanocomposite': [3363], 'Films.Materials': [3364], '(Basel)2017,': [3365], '10,': [3366, 3507, 3694], '780.': [3367], '14.': [3370], 'D.Effects': [3382], 'Structural': [3384], 'Order': [3385], 'Pristine': [3388], 'State': [3389, 3634], 'Power-Factor': [3393], 'Doped': [3395, 3953], 'PBTTT': [3396], 'Films.Synth.': [3397], 'Met.2012,': [3398], '162,': [3399], '788–793.': [3400], '15.': [3403], 'Tang': [3408, 3429, 3530, 3552], 'Geng': [3410, 3820], 'Yue': [3420], 'Guan': [3422], 'Yi': [3434], 'High-Performance': [3439, 3687], 'Films': [3442], 'Poly(Nickel-Ethylenetetrathiolate)': [3444], 'Prepared': [3445], 'Electrochemical': [3448], 'Method.Adv.': [3449], '28,': [3451], '3351–3358.': [3452], 'Wan': [3460], 'Yu': [3462, 4008], 'Z.;': [3463, 3815], 'N.Synthesis,': [3465], 'Electrical': [3468], 'Two-Dimensional': [3472], 'Conductor,': [3474], '(BEDT-TTF)2BrI2.Physica1986,': [3475], '143B,': [3476], '281–284.': [3477], '17.': [3480], 'Shi': [3483, 3579, 3657], 'T.;': [3486, 3664, 3838], 'Z.Boosting': [3490], 'Coordination': [3496, 3684], 'Role': [3498], 'Doping-Induced': [3500], 'Polaron': [3501], 'Formation.J.': [3503], 'Phys.': [3504, 3807], 'Lett.2019,': [3506], '2493–2499.': [3508], '18.': [3511], 'Bardeen': [3512], 'Shockley': [3514], 'W.Deformation': [3515], 'Potentials': [3516, 3730], 'Mobilities': [3518], 'Non-Polar': [3520], 'Crystals.Phys.': [3521], 'Rev.1950,': [3522], '80,': [3523], '72–80.': [3524], '19.': [3527], 'Long': [3532, 3550], 'Z.First-Principles': [3535, 3605], 'Investigation': [3536], 'Applications.J.': [3542], 'Phys.2009,': [3544], '131,': [3545, 3572], '224704.': [3546], '20.': [3549], 'M.-Q.;': [3551], 'Z.Theoretical': [3559], 'Predictions': [3560, 3606], 'Size-Dependent': [3562], 'Carrier': [3563], 'Mobility': [3564], 'Polarity': [3566], 'Graphene.J.': [3568], 'Soc.2009,': [3571], '17728–17729.': [3573], '21.': [3576], 'Chen': [3581, 3600], 'Xi': [3583], 'Z.Modeling': [3586], 'Transport': [3588, 3901], 'Materials.Phys.': [3591], 'Phys.2012,': [3594], '14,': [3595], '16505–16520.': [3596], '22.': [3599], 'Merit': [3611], 'Deformation': [3615], 'Potential': [3616], 'Approximation.J.': [3617], 'Theory': [3619, 3771], 'Comput.2012,': [3620], '8,': [3621], '3338–3347.': [3622], '23.': [3625], 'Fritzsche': [3626], 'H.A': [3627], 'General': [3628], 'Expression': [3629], 'Power.Solid': [3633], 'Commun.1971,': [3635], '9,': [3636], '1813–1815.': [3637], '24.': [3640], 'Rowe': [3641], 'D.': [3642], 'M.Thermoelectrics': [3643], 'Handbook:': [3644], 'Macro': [3645], 'Nano;': [3647], 'CRC': [3648], 'Press:': [3649, 3776, 3787], 'Boca': [3650], 'Raton,': [3651], 'FL,': [3652], '2006.': [3653], '25.': [3656], 'Wu': [3659], 'G.;': [3660, 3744, 3849, 4005], 'Yong': [3661], 'X.;': [3662, 3926], 'Zheng': [3668], 'Sullivan': [3673], 'Yang': [3676, 3917], 'W.Orbital-Engineering-Based': [3678], 'Screening': [3679], 'π-Conjugated': [3681], 'd8': [3682], 'Transition-Metal': [3683, 3732], 'Polymers': [3685], 'Applications.ACS': [3690], 'Appl.': [3691], 'Mater.': [3692, 4023], 'Interfaces2018,': [3693], '35306–35315.': [3695], '26.': [3698], 'Perdew': [3699], 'Burke': [3701], 'Ernzerhof': [3703], 'M.Generalized': [3704], 'Gradient': [3705], 'Approximation': [3706], 'Made': [3707], 'Simple.Phys.': [3708], 'Lett.1996,': [3710], '77,': [3711], '3865–3868.': [3712], '27.': [3715], 'Zhou': [3716], 'Cococcioni': [3718], 'Marianetti': [3720], 'Morgan': [3723], 'Ceder': [3725], 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