| Tunable band gap photoluminescence from atomically thin transition-metal dichalcogenide alloys Y Chen, J Xi, DO Dumcenco, Z Liu, K Suenaga, D Wang, Z Shuai, ... Acs Nano 7 (5), 4610-4616, 2013 | 688 | 2013 |
| First-principles prediction of charge mobility in carbon and organic nanomaterials J Xi, M Long, L Tang, D Wang, Z Shuai Nanoscale 4 (15), 4348-4369, 2012 | 631 | 2012 |
| Carrier mobility in graphyne should be even larger than that in graphene: a theoretical prediction J Chen, J Xi, D Wang, Z Shuai The journal of physical chemistry letters 4 (9), 1443-1448, 2013 | 402 | 2013 |
| Unravelling doping effects on PEDOT at the molecular level: from geometry to thermoelectric transport properties W Shi, T Zhao, J Xi, D Wang, Z Shuai Journal of the American Chemical Society 137 (40), 12929-12938, 2015 | 212 | 2015 |
| Discovery of high-performance thermoelectric chalcogenides through reliable high-throughput material screening L Xi, S Pan, X Li, Y Xu, J Ni, X Sun, J Yang, J Luo, J Xi, W Zhu, X Li, ... Journal of the American Chemical Society 140 (34), 10785-10793, 2018 | 173 | 2018 |
| Intrinsic and Extrinsic Charge Transport in CH3NH3PbI3 Perovskites Predicted from First-Principles T Zhao, W Shi, J Xi, D Wang, Z Shuai Scientific reports 6 (1), 19968, 2016 | 152 | 2016 |
| Tunable electronic properties of two-dimensional transition metal dichalcogenide alloys: a first-principles prediction J Xi, T Zhao, D Wang, Z Shuai The journal of physical chemistry letters 5 (2), 285-291, 2014 | 129 | 2014 |
| Search for organic thermoelectric materials with high mobility: The case of 2, 7-dialkyl [1] benzothieno [3, 2-b][1] benzothiophene derivatives W Shi, J Chen, J Xi, D Wang, Z Shuai Chemistry of Materials 26 (8), 2669-2677, 2014 | 113 | 2014 |
| Modeling thermoelectric transport in organic materials D Wang, W Shi, J Chen, J Xi, Z Shuai Physical Chemistry Chemical Physics 14 (48), 16505-16520, 2012 | 113 | 2012 |
| Electron-phonon couplings and carrier mobility in graphynes sheet calculated using the Wannier-interpolation approach J Xi, D Wang, Y Yi, Z Shuai The Journal of Chemical Physics 141 (3), 2014 | 103 | 2014 |
| Achieving band convergence by tuning the bonding ionicity in n‐type Mg3Sb2 X Sun, X Li, J Yang, J Xi, R Nelson, C Ertural, R Dronskowski, W Liu, ... Journal of computational chemistry 40 (18), 1693-1700, 2019 | 89 | 2019 |
| TransOpt. A code to solve electrical transport properties of semiconductors in constant electron–phonon coupling approximation X Li, Z Zhang, J Xi, DJ Singh, Y Sheng, J Yang, W Zhang Computational Materials Science 186, 110074, 2021 | 75 | 2021 |
| Electronic properties and charge carrier mobilities of graphynes and graphdiynes from first principles J Xi, D Wang, Z Shuai Wiley Interdisciplinary Reviews: Computational Molecular Science 5 (2), 215-227, 2015 | 62 | 2015 |
| Intrinsic charge transport in stanene: Roles of bucklings and electron–phonon couplings Y Nakamura, T Zhao, J Xi, W Shi, D Wang, Z Shuai Advanced Electronic Materials 3 (11), 1700143, 2017 | 61 | 2017 |
| Temperature-dependent band gaps in several semiconductors: From the role of electron–phonon renormalization Y Zhang, Z Wang, J Xi, J Yang Journal of Physics: Condensed Matter 32 (47), 475503, 2020 | 47 | 2020 |
| Strong electron-phonon interaction induced significant reduction in lattice thermal conductivities for single-layer MoS2 and PtSSe C Liu, M Yao, J Yang, J Xi, X Ke Materials Today Physics 15, 100277, 2020 | 38 | 2020 |
| Thermoelectric transport properties in chalcogenides ZnX (X= S, Se): From the role of electron-phonon couplings J Ding, C Liu, L Xi, J Xi, J Yang Journal of Materiomics 7 (2), 310-319, 2021 | 37 | 2021 |
| Understanding the anion–π interactions with tetraoxacalix [2] arene [2] triazine J Xi, X Xu Physical Chemistry Chemical Physics 18 (9), 6913-6924, 2016 | 37 | 2016 |
| A critical review of machine learning techniques on thermoelectric materials X Wang, Y Sheng, J Ning, J Xi, L Xi, D Qiu, J Yang, X Ke The Journal of Physical Chemistry Letters 14 (7), 1808-1822, 2023 | 31 | 2023 |
| Theoretical studies on the deformation potential, electron-phonon coupling, and carrier transports of layered systems J Xi, Y Nakamura, T Zhao, D Wang, Z Shuai Acta Phys.-Chim. Sin. 34, 961-976, 2018 | 30 | 2018 |
