2024
- 88. Dongyang Wang, Jiamin Ding, Yingqiao Ma, Chunlin Xu, Zhiyi Li, Xiao Zhang, Yao Zhao, Yue Zhao, Yuqiu Di, Liyao Liu, Xiaojuan Dai, Ye Zou, BongSoo Kim, Fengjiao Zhang, Zitong Liu, Iain McCulloch, Myeongjae Lee, Cheng Chang, Xiao Yang, Dong Wang, Deqing Zhang, Li-Dong Zhao*, Chong-an Di* and Daoben Zhu. Multi-heterojunctioned plastics with high thermoelectric figure of merit. Nature 632(2024), 528–535.
-
87.
Xia Jiang, Chunlin Xu, and Dong Wang*
First-Principles Calculations of Mechanical and Thermoelectric Properties of 2D GeAs: Implications for Flexible Thermoelectric Devices.
ACS Appl. Nano Mater.
7(2024),
16404–16412.
- 86. Lei Liu, Qin Yu, Jing Xia, Wenxiao Shi, Dong Wang*, Juanxia Wu, Liming Xie,Yuansha Chen*, and Liying Jiao* 2D Air-Stable Nonlayered Ferrimagnetic FeCr2S4 Crystals Synthesized via Chemical Vapor Deposition. Adv. Mater. 36(2024), 2401338.
-
85.
Tianhao Tan, Lian Duan and Dong Wang*
Elucidating Morphology-Mobility Relationships of Organic Thin Films Through Transfer Learning-Assisted Multiscale Simulation.
Adv. Funct. Mater.
34(2024),
2313085.
新闻报导
-
84.
Chunlin Xu and Dong Wang*
Theoretical Perspective of Enhancing Order in n-Doped Thermoelectric Polymers through Side Chain Engineering: The Interplay of Counterion–Backbone Interaction and Side Chain Steric Hindrance.
Nano Lett.
24(2024),
1776–1783.
2023
- 83. Xiaofeng Luo, Qian Jin, Mingxu Du, Dong Wang, Lian Duan, Yuewei Zhang* An Ideal Molecular Construction Strategy for Ultra-Narrow-Band Deep-Blue Emitters: Balancing Bathochromic-Shift Emission, Spectral Narrowing, and Aggregation Suppression. Adv. Sci. 11(2023), 2307675.
- 82. Xia Jiang, Tianqi Zhao, Dong Wang*. Anisotropic ductility and thermoelectricity of van der Waals GeAs Phys. Chem. Chem. Phys. 25 (2023), 27542 - 27552.
- 81. Rui Lin*, Haowei Chen, Tingting Cui, Zedong Zhang, Qixin Zhou, Lin Nan, Weng-Chon Cheong, Lena Schröck, Vanessa Ramm, Qingrong Ding, Xiao Liang, Seryio Saris, Fedja J. Wendisch, Stefan A. Maier, Roland A. Fischer, Yongfa Zhu, Dong Wang*, and Emiliano Cortes*. Optimization of p-Type Cu2O Nanocube Photocatalysts Based on Electronic Effects. ACS Catal. 13 (2023), 11352-11361.
-
80.
Dong Wang*, Hongde Yu, Wen Shi, and Chunlin Xu.
Chemical Doping of Organic and Coordination Polymers for Thermoelectric and Spintronic Applications: A Theoretical Understanding.
Acc. Chem. Res.
56 (2023),
2127-2138.
新闻报导
-
79.
Chunlin Xu and Dong Wang*.
Electron transfer driving force as the criterion for efficient n-doping of organic semiconductors with DMBI-H derivatives.
J. Mater. Chem. A
11 (2023),
15416-15425.
- 78. Xuan Zeng, Lu Wang, Hengyi Dai, Tianyu Huang, Mingxu Du, Dong Wang,Dongdong Zhang,* and Lian Duan*. Orbital Symmetry Engineering in Fused Polycyclic Heteroaromatics toward Extremely Narrowband Green Emissions with an FWHM of 13 nm. Adv. Mater. (2023) 202211316
- 77. Runhan Xiao, Shuang Wang, Yan Chen, Tianhao Tan, Yanping Sui, Ziqiang Kong, Haomin Wang, Sunwen Zhao, Zhiying Chen, Yanhui Zhang*, Dong Wang*, Jianlu Wang*, and Guanghui Yu*. Effect of Solution pH on the Synthesis of Two-Dimensional Molybdenum–Tungsten Sulfide Nanostructures. ACS Appl. Nano Mater. 6 (2023), 5963−5971
-
76.
Tianhao Tan and Dong Wang*.
Machine learning based charge mobility prediction for organic semiconductors.
J. Chem. Phys.
158 (2023),
094102
新闻报导
-
75.
Qin Yu and Dong Wang*.
Room-temperature magnetism in two-dimensional metal–organic frameworks enabled by electrostatic gating.
J. Mater. Chem. A
11 (2023),
5548-5558
新闻报导
2022
- 74. Shuang Wang, Yan Chen, Tianhao Tan, Yanping Sui, Chuang Tian, Ziqiang Kong, Haomin Wang, Sunwen Zhao, Runhan Xiao, Zhiying Chen, Yanhui Zhang*, Dong Wang*, Jianlu Wang*, and Guanghui Yu*. One-Step Synthesis of a Bilayer MoS2/WS2 Lateral Heterojunction for Photoelectric Detection. ACS Appl. Nano Mater. 5 (2022), 17203–17211
-
73.
Hongde Yu and Dong Wang*.
Suppressing the Excitonic Effect in Covalent Organic Frameworks for Metal-Free Hydrogen Generation.
JACS Au
2 (2022),
1848-1856.
新闻报导
- 72. Xiaoxia Chen, Shuaishuai Yan, Tianhao Tan, Pan Zhou, Junxian Hou, Xuning Feng, Hao Dong, Peican Wang, Dong Wang, Baoguo Wang, Minggao Ouyang, Kai Liu*. Supramolecular “flame-retardant” electrolyte enables safe and stable cycling of lithium-ion batteries. Energy Stor. Mater. 45 (2022), 182-190.
2021
- 71. Qingda Liu#, Hongde Yu#, Qinghua Zhang, Dong Wang* and Xun Wang*. Temperature-Responsive Self-Assembly of Single Polyoxometalates Clusters Driven by Hydrogen Bonds. Adv. Funct. Mater. 31 (2021), 2103561.
- 70. Ran Liu, Yufei Ge, Dong Wang and Zhigang Shuai*. Understanding the Temperature Dependence of the Seebeck Coefficient from First-Principles Band Structure Calculations for Organic Thermoelectric Materials. CCS Chem. 3 (2021), 1477–1483.
-
69.
Sheng Huang, Zhigang Shuai, Dong Wang*.
Ferroelectricity in 2D metal phosphorus trichalcogenides and van der Waals heterostructures for photocatalytic water splitting.
J. Mater. Chem. A
9 (2021),
2734-2741.
2020
-
68.
Jiajing Feng, Yanan Wu, Qin Yu, Yunpeng Liu, Wei Jiang*, Dong Wang*, Zhaohui Wang*.
Fuller-Rylenes: Cross-Dimensional Molecular Carbons.
CCS Chem.
2 (2020),
271-279.
-
67.
Hongde Yu, Dong Wang*.
Metal-free magnetism in chemically doped covalent organic frameworks.
J. Am. Chem. Soc.
142 (2020),
11013–11021.
-
66.
Yongsan Li, Tianhao Tan, Yuan Zhao, Yen Wei, Dong Wang*, Rongjun Chen*, and Lei Tao*.
Anticancer Polymers via the Biginelli Reaction.
ACS Macro Lett.
9 (2020),
1249–1254.
2019
- 65. Tian Zhang, Wen Shi, Dong Wang, Shuping Zhuo, Qian Peng* and Zhigang Shuai*. Pressure-induced emission enhancement in hexaphenylsilole: a computational study, J. Mater. Chem. C 7 (2019), 1388 - 1398.
- 64. Wen Shi, Dong Wang*, Zhigang Shuai*. High‐Performance Organic Thermoelectric Materials: Theoretical Insights and Computational Design. Adv. Electron. Mater. 5 (2019), 1800882.
- 63. Dake Hu, Tianqi Zhao, Xiaofan Ping, Husong Zheng, Lei Xing, Xiaozhi Liu, Jingying Zheng, Dr. Lifei Sun, Lin Gu, Chenggang Tao, Dong Wang*, Liying Jiao*. Unveiling the Layer‐Dependent Catalytic Activity of PtSe2 Atomic Crystals for the Hydrogen Evolution Reaction. Angew. Chem. Int. Ed. 58 (2019), 6977-6981.
-
62.
Deren Yang, Hongde Yu, Ting He, Shouwei Zuo, Xiaozhi Liu, Haozhou Yang, Bing Ni, Haoyi Li, Lin Gu, Dong Wang, Xun Wang*.
Visible-light-switched electron transfer over single porphyrin-metal atom center for highly selective electroreduction of carbon dioxide.
Nat. Commun.
10 (2019),
3844.
-
61.
Yajing Sun, Zhigang Shuai, Dong Wang*，
Reducing Lattice Thermal Conductivity of the Thermoelectric SnSe Monolayer: Role of Phonon–Electron Coupling.
J. Phys. Chem. C
123 (2019),
12001-12006.
-
60.
Yunpeng Liu,Wen Shi, Tianqi Zhao, Dong Wang*, Zhigang Shuai*，
Boosting the Seebeck Coefficient for Organic Coordination Polymers: Role of Doping-Induced Polaron Band Formation.
J. Phys. Chem. Lett.
10 (2019),
2493-2499.
- 59. Qingda Liu, Peilei He, Hongde Yu, Lin Gu, Bing Ni, Dong Wang*, Xun Wang*. Single molecule–mediated assembly of polyoxometalate single-cluster rings and their three-dimensional superstructures. Sci. Adv. 5 (2019), eaax1081.
-
58.
Meng Shao, Qin Yu, Nan Jing, Yu Cheng, Dong Wang *, Yun-Dong Wang and Jian-Hong Xu *.
Continuous synthesis of carbon dots with full spectrum fluorescence and the mechanism of their multiple color emission.
Lab Chip
19 (2019),
3974-3978.
-
57.
Hongde Yu, Jinghui Wang, Liying Jiao, Dong Wang*.
cis-C═C Bond and Amide Regulated Oriented Supramolecular Assembly on Two-Dimensional Atomic Crystals.
J. Phys. Chem. C
123 (2019),
30996-31002
- 56. Huili Ma, Hongde Yu, Qian Peng*, Zhongfu An, Dong Wang, and Zhigang Shuai*. Hydrogen Bonding-Induced Morphology Dependence of Long-Lived Organic Room-Temperature Phosphorescence: A Computational Study. J. Phys. Chem. Lett. 10 (2019), 6948−6954.
2018
- 55. Lifei Sun, Xingxu Yan, Jingying Zheng, Hongde Yu, Zhixing Lu, Shang-peng Gao, Lina Liu, Xiaoqing Pan, Dong Wang, Zhiguo Wang*, Peng Wang*, and Liying Jiao* Layer-dependent chemically induced phase transistor of two-dimensional MoS2. Nano Lett. 18 (2018), 3435-3440.
- 54. Yingli Niu, Wenqiang Li, Qian Peng*, Hua Geng, Yuanping Yi, Linjun Wang, Guangjun Nan, Dong Wang and Zhigang Shuai*. MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a Software Package for Predicting the Luminescent Properties and Mobility of Organic Functional Materials. Mol. Phys. 116 (2018), 1078-1090.
- 53. Jinyang Xi, Yuma Nakamura, Tianqi Zhao, Dong Wang, Zhigang Shuai*. Theoretical Studies on the Deformation Potential, Electron-Phonon Coupling, and Carrier Transports of Layered Systems. Acta Phys. -Chim. Sin. 34 (2018), 961-976.
-
52.
Yajing Sun, Zhigang Shuai, Dong Wang*.
Lattice thermal conductivity of monolayer AsP from first-principles molecular dynamics.
Phys. Chem. Chem. Phys.
20 (2018),
14024-14030.
-
51.
Yajing Sun, Zhigang Shuai and Dong Wang*，
Janus monolayer of WSeTe, a new structural phase transition material driven by electrostatic gating.
Nanoscale
10 (2018),
21629.
-
50.
Jiangwei Li, Qin Yu (co-first Author), Yihui He, Constantinos C. Stoumpos, Guangda Niu, Giancarlo G. Trimarchi, Hang Guo, Guifang Dong, Dong Wang*, Liduo Wang, and Mercouri G. Kanatzidis*，
Cs2PbI2Cl2, All-Inorganic Two-Dimensional Ruddlesden–Popper Mixed Halide Perovskite with Optoelectronic Response.
J. Am. Chem. Soc.
140 (2018),
11085-11090.
2017
- 49. Jun Wang, Wen Shi, Di Liu, Zijian Zhang, Yongfa Zhu*, Dong Wang*. Supramolecular organic nanofibers with highly efficient and stable visible light photooxidation performance. Appl. Catal. B 202 (2017), 289-297.
- 48. Qian Peng, Di Fan, Ruihong Duan, Yuanping Yi*, Yingli Niu, Dong Wang, and Zhigang Shuai*. Theoretical Study of Conversion and Decay Processes of Excited Triplet and Singlet States in a Thermally Activated Delayed Fluorescence Molecule. J. Phys. Chem C 121 (2017), 13448-13456.
-
47.
Jinghui Wang, Hongde Yu (co-first author), Xu Zhou, Xiaozhi Liu, Renjie Zhang, Zhixing Lu, Jingying Zheng, Lin Gu, Kaihui Liu, Dong Wang* and Liying Jiao*.
Probing the crystallographic orientation of two-dimensional atomic crystals with supramolecular self-assembly.
Nat. Commun.
8 (2017),
377.
- 46. Jianfeng Chen, Wen Shi, Yuqian Jiang, Dong Wang*, Zhigang Shuai*. Strain Induced Polymorphism and Band Structure Modulation in Low-temperature 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene Single Crystal. Sci. China Chem. 60 (2017), 275-283.
- 45. Yuma Nakamura, Tianqi Zhao, Jinyang Xi, Wen Shi, Dong Wang*, Zhigang Shuai*. Intrinsic Charge Transport in Stanene: Roles of Bucklings and Electron–Phonon Couplings. Adv. Electron. Mater. 3 (2017), 1700143.
-
44.
Tianqi Zhao, Dong Wang*, Zhigang Shuai*.
Doping Optimization of Organic-inorganic Hybrid Perovskite CH3NH3PbI3 for High Thermoelectric Efficiency.
Synth. Met.
225 (2017),
108-114.
- 43. Wen Shi, Zhigang Shuai and Dong Wang*. Tuning Thermal Transport in Chain-Oriented Conducting Polymers for Enhanced Thermoelectric Efficiency: A Computational Study. Adv. Funct. Mater. 27 (2017), 1702847.
- 42. Y Kang, X Tang, H Yu, Z Cai, Z Huang, D Wang, J Xu* and X Zhang*. Supramolecular catalyst functions in catalytic amount: cucurbit[8]uril accelerates the photodimerization of Brooker’s merocyanine. Chem. Sci. 8 (2017), 8357-8361.
-
41.
Tianqi Zhao, Yajing Sun, Zhigang Shuai, and Dong Wang*.
GeAs2: A IV–V Group Two-Dimensional Semiconductor with Ultralow Thermal Conductivity and High Thermoelectric Efficiency.
Chem. Mater.
29 (2017),
6261-6268.
-
40.
Yajing Sun, Dong Wang* and Zhigang Shuai.
Puckered Arsenene: A Promising Room-Temperature Thermoelectric Material from First-Principles Prediction.
J. Phys. Chem. C
121 (2017),
19080-19086.
2016
- 39. Guangda Niu, Hongde Yu, Jiangwei Li, Dong Wang and Liduo Wang*. Controlled orientation of perovskite films through mixed cations toward high performance perovskite solar cells. Nano Energy 27 (2016), 87-94.
- 38. Tianqi Zhao, Wen Shi, Jinyang Xi, Dong Wang*, and Zhigang Shuai*. Intrinsic and Extrinsic Charge Transport in CH3NH3PbI3 Predicted from First-Principles. Sci. Rep. 7 (2016), 19968.
-
37.
Gang Zhou and Dong Wang*.
High thermoelectric performance from optimization of hole-doped CuInTe2.
Phys. Chem. Chem. Phys.
18 (2016),
5925-5931 (Inside back cover).
-
36.
Zhiying Ma, Hua Geng*, Dong Wang*, and Zhigang Shuai.
Influence of alkyl side-chain length on the carrier mobility in organic semiconductors: herringbone vs. pi-pi stacking.
J. Mater. Chem. C
4 (2016),
4546-4555.
-
35.
Yajing Sun, Dong Wang*, and Zhigang Shuai*.
Indirect-to-Direct Band Gap Crossover in Few-Layer Transition Metal Dichalcogenides: A Theoretical Prediction.
J. Phys. Chem. C
120 (2016),
21866-21870.
2015
- 34. Jun Xu, Hongde Yu, Liulin Yang, Guanglu Wu, Zhiqiang Wang, Dong Wang and Xi Zhang*. Self-assembling 1D core/shell microrods by the introduction of additives: a one-pot and shell tunable method. Chem. Sci. 6 (2015), 4907-4911.
- 33. Tian Zhang, Huili Ma, Yingli Niu, Wenqiang Li, Dong Wang, Qian Peng*, Zhigang Shuai* and Wanzhen Liang. Spectroscopic Signature of the Aggregation-Induced Emission Phenomena Caused by Restricted Nonradiative Decay: A Theoretical Proposal. J. Phys. Chem. C 119 (2015), 5040-5047.
- 32. Jinyang Xi, Dong Wang and Z Shuai*. Electronic properties and charge carrier mobilities of graphynes and graphdiynes from first principles, Wiley Interdisciplinary Reviews. Comput. Mol. Sci. 5 (2015), 215-227.
-
31.
Gang Zhou and Dong Wang*.
Few-quintuple Bi2Te3 nanofilms as potential thermoelectric materials.
Sci. Rep.
5 (2015),
8099.
-
30.
Wen Shi, Tianqi Zhao, Jinyang Xi, Dong Wang*, and Zhigang Shuai*.
Unravelling Doping Effects on PEDOT at the Molecular Level: From Geometry to Thermoelectric Transport Properties.
J. Am. Chem. Soc.
137 (2015),
12929-12938.
2014
- 29. Tian Zhang, Yuqian Jiang, Yingli Niu, Dong Wang, Qian Peng*, and Zhigang Shuai*. Aggregation Effects on the Optical Emission of 1,1,2,3,4,5-Hexaphenylsilole (HPS): A QM/MM Study, J. Phys. Chem. A 118 (2014), 9094-9104.
- 28. Jinyang Xi, Dong Wang, Yuanping Yi, Zhigang Shuai*. Electron-phonon couplings and carrier mobility in graphynes sheet calculated using the Wannier-interpolation approach. J. Chem. Phys. 141 (2014), 034704.
- 27. Xing Gao, Hua Geng, Qian Peng, Jiajun Ren, Yuanping Yi, Dong Wang, and Zhigang Shuai*. Nonadiabatic Molecular Dynamics Modeling of the Intrachain Charge Transport in Conjugated Diketopyrrolo-pyrrole Polymers. J. Phys. Chem. C 118 (2014), 6631-6640.
- 26. Qunyan Wu#, Tian Zhang#, Qian Peng*, Dong Wang, and Zhigang Shuai*. Aggregation Induced Blue-Shifted Emission – the Molecular Picture from a QM/MM Study. Phys. Chem. Chem. Phys. 16 (2014), 5545-5552.
-
25.
Jinyang Xi, Tianqi Zhao, Dong Wang*, and Zhigang Shuai*.
Tunable Electronic Properties of Two-Dimensionalb Transition Metal Dichalcogenide Alloys: A First-Principles Prediction.
J. Phys. Chem. Lett.
5 (2014),
285-291.
-
24.
Wen Shi, Jianming Chen, Jinyang Xi, Dong Wang* and Zhigang Shuai*.
Search for Organic Thermoelectric Materials with High Mobility: The Case of 2,7-Dialkyl[1]benzothieno[3,2-b][1]benzothiophene Derivatives.
Chem. Mater.
26 (2014),
2669-2677.
-
23.
Zhigang Shuai*, Dong Wang, Qian Peng, and Hua Geng.
Computational Evaluation of Optoelectronic Properties for Organic/Carbon Materials.
Acc. Chem. Res.
47 (2014),
3301-3309.
- 22. Xiaoyan Zheng, Hua Geng, Yuanping Yi, Qikai Li, Yuqian Jiang, Dong Wang*, Zhigang Shuai*. Understanding Lattice Strain-Controlled Charge Transport in Organic Semiconductors: A Computational Study. Adv. Funct. Mater. 24 (2014), 5531-5540 (Frontispiece).
2013
- 21. Kai Liu#, Xiaoyan Zheng#, Ashok Z. Samuel, S. G. Ramkumar, Suhrit Ghosh, Xinxin Tan, Dong Wang, Zhigang Shuai, S. Ramakrishnan, Dongsheng Liu, Xi Zhang Stretching Single Polymer Chains of Donor–Acceptor Foldamers: Toward the Quantitative Study on the Extent of Folding. Langmuir 29 (2013), 14438-14443.
- 20. Xiaoyan Zheng, Dong Wang* and Zhigang Shuai*. Coarse-grained molecular dynamics simulations of photoswitchable assembly and disassembly. Nanoscale 5 (2013), 3681-3689.
- 19. Jianming Chen, Jinyang Xi, Dong Wang* and Zhigang Shuai*. Carrier Mobility in Graphyne Should Be Even Larger than That in Graphene: A Theoretical Prediction. J. Phys. Chem. Lett. 4 (2013), 1443-1448.
- 18. Xiaoyan Zheng, Zhigang Shuai* and Dong Wang*. Anion-Binding Properties of Π-Electron Deficient Cavities in Bis(tetraoxacalix[2]arene[2]triazine): A Theoretical Study. J. Phys. Chem. A 117 (2013), 3844-3851.
- 17. Jing Zhang, Zhiying Ma, Qian Zhang, Virk Tarunpreet Singh, Hua Geng, Dong Wang, Wei Xu*, Zhigang Shuai*, Singh Kamaljit*, Wenping Hu, Daoben Zhu*. Substitution effects on the electrical tranporting properties of tetrathia[22]annulene[2,1,2,1]: experimental and theoretical investigations. J. Mater. Chem. C 1 (2013), 5765-5771.
- 16. Yanfeng Chen, Jinyang Xi, Dumitru O Dumcenco, Zheng Liu, Kazu Suenaga, Dong Wang, Zhigang Shuai, Ying-Sheng Huang, Liming Xie Tunable Band Gap Photoluminescence from Atomically Thin Transition-Metal Dichalcogenide Alloys. ACS Nano 7 (2013), 4610-4616.
2012
- 15. Xiaoyan Zheng, Dong Wang*, Zhigang Shuai, Xi Zhang. Molecular dynamics simulations of the supramolecular assembly between an azobenzene-containing surfactant and α-cyclodextrin: role of photoisomerization. J. Phys. Chem. B 116 (2012), 823-832.
-
14.
Dong Wang, Wen Shi, Jianming Chen, Jinyang Xi, Zhigang Shuai*.
Modeling thermoelectric transport in organic materials.
Phys. Chem. Chem. Phys.
14 (2012),
16505-16520 (Cover).
- 13. Xing Gao, Qian Peng, Yingli Niu, Dong Wang*, Zhigang Shuai*. Theoretical insight into the aggregation induced emission phenomena of diphenyldibenzofulvene: a nonadiabatic molecular dynamics study. Phys. Chem. Chem. Phys. 14 (2012), 14207-14216.
- 12. Jianming Chen, Dong Wang*, Zhigang Shuai*. First-Principles Predictions of Thermoelectric Figure of Merit for Organic Materials: Deformation Potential Approximation. J. Chem. Theory Comput. 8 (2012), 3338-3347.
- 11. Jinyang Xi, Mengqiu Long, Ling Tang, Dong Wang, Zhigang Shuai*. First-Principles Prediction of Charge Mobility in Carbon and Organic Nanomaterials. Nanoscale 4 (2012), 61.4348-4369.
2011
- 10. Qinwen Chen, Lingyi Meng, Qikai Li, Dong Wang, Wei Guo, Zhigang Shuai*, Lei Jiang*. Water Transport and Purification in Nanochannels Controlled by Asymmetric Wettability. Small 7 (2011), 62.2225-2231.
- 9. Yuan Shang, Qikai Li, Lingyi Meng, Dong Wang, Zhigang Shuai*. Computational characterization of organic photovoltaic devices. Theor. Chem. Acc. 129 (2011), 291-301.
- 8. Lingyi Meng, Dong Wang, Qikai Li, Yuanping Yi, Jean-Luc Brédas, Zhigang Shuai*. An improved dynamic Monte Carlo model coupled with Poisson equation to simulate the performance of organic photovoltaic devices. J. Chem. Phys. 134 (2011), 64.124102.
- 7. Mengqiu Long, Ling Tang, Dong Wang, Yuliang Li, Zhigang Shuai*. Electronic Structure and Carrier Mobility in Graphdiyne Sheet and Nanoribbons: Theoretical Predictions. ACS Nano 5 (2011), 2593-2600.
-
6.
Dong Wang, Ling Tang, Mengqiu Long, Zhigang Shuai.
Anisotropic thermal transport in organic molecular crystals from nonequilibrium molecular dynamics simulations.
J. Phys. Chem. C
15 (2011),
5940-5946.
2010
- 5. Yuan Shang, Qikai Li, Lingyi Meng, Dong Wang, Zhigang Shuai*. Device simulation of low-band gap polymer solar cells: Influence of electron-hole pair dissociation and decay rates on open-circuit voltage. Appl. Phys. Lett. 97 (2010), 67.143511-13.
- 4. Dong Wang, Liping Chen, Renhui Zheng, Linjun Wang, Qiang Shi. A nonperturbative quantum master equation approach to charge carrier transport in organic molecular crystals. J. Chem. Phys. 132 (2010), 081101.
2009
- 3. Mengqiu Long, Ling Tang, Dong Wang, Linjun Wang, Zhigang Shuai*. Theoretical Predictions of Size-dependent carrier mobility and polarity in graphene. J. Am. Chem. Soc. 131 (2009), 17728-17729.
- 2. Ling Tang, Mengqiu Long, Dong Wang, Zhigang Shuai*. The role of acoustic phonon scattering in charge transport in organic semiconductors: a first-principles deformation-potential study. Sci. China Ser. B-Chem. 52 (2009), 1646-1652.
- 1. Dong Wang, Ling Tang, Mengqiu Long, Zhigang Shuai. First-principles investigation of organic semiconductors for thermoelectric applications. J. Chem. Phys. 131 (2009), 224704.