Papers

Submitted

Ideal Strength and Deformation Mechanism in Inorganic Halide Double Perovskite Cs₂AgBiBr₆, Appl. Phys. Lett. (under review)
Pressure-Dependent Optoelectronic Properties of Antiperovskite Derivatives X₃AsCl₃ (X = Mg, Ca, Sr, Ba): A First-Principles Study, Phys. Chem. Chem. Phys. (under review)
First-Principles Insights into Monolayer Bi₂XO₅ (X = Se, Te) as High-k Gate Dielectrics for 2D Electronics, Appl. Phys. Lett. (under review)
Theoretical Investigation of Non-centrosymmetric Ruddlesen–Popper Germanium Perovskites Cs₂GeX₄ (X = Cl, Br and I) for Second Harmonic Generation, Phys. Rev. B (under review)

[26] Si Li, Yongkang Jiang, Hua Wei*, Hanbao Liu, Xiaoda Ye, Xingkai Zhao, Xiangting Chen, Jiayun Deng, Jie Yang, Chong Wang, Tingfang Liu, Tinglong Liu, Gang Tang*, Shikun Pu, Qingju Liu, Feng Hui, Feng Qiu*. Insight into the origins of mobility deterioration in indium phosphide-based epitaxial layer. Materials Today Electronics 2024, DOI: 10.1016/j.mtelec.2024.100121.

[25] Gang Tang*, Xiaohan Liu, Shihao Wang, Tao Hu, Chunbao Feng, Cheng Zhu, Bonan Zhu, Jiawang Hong*. Designing antiperovskite derivatives via atomic-position splitting for photovoltaic applications. Materials Horizons 2024, DOI: 10.1039/d4mh00526k.

[24] Xian Zi, Zunyi Deng, Lixiang Rao, Yongheng Li, Gang Tang*, Jiawang Hong*. First-principles study of ferroelectric, dielectric, and piezoelectric properties in the nitride perovskites Ce⁢B⁢N₃. (B=Nb, Ta). Physical Review B 2024, 109, 115125.

[23] Qi Ren, Dali Chen, Lixiang Rao, Yingzhuo Lun, Gang Tang*, Jiawang Hong*. Machine-learning-assisted discovery of 212-Zintl-phase compounds with ultra-low lattice thermal conductivity. Journal of Materials Chemistry A 2024, 12, 1157-1165.

[22] Chunbao Feng, Xin Luo, Qing Zhao, Changhe Wu, Tao Hu, Shichang Li, Shengnan Duan*, Gang Tang*, Gang Zhang*, Dengfeng Li*. Structural, Electronic, Optical, and Mechanical Properties of Cu(I)Au(III)-Based Double Perovskites: A First-Principles Study. physica status solidi (RRL)-Rapid Research Letters 2024, 18, 2300128.

2023

[21] Qi Ren, Yongheng Li, Yingzhuo Lun, Gang Tang*, Jiawang Hong*. First-principles study of the lattice thermal conductivity of the nitride perovskite LaWN₃. Physical Review B 2023, 107, 125206.

[20] Shihao Wang, Zunyi Deng, Shuhan Li, Peng Lv, Jing Wang, Xueyun Wang, Gang Tang*, Jiawang Hong*. First-principles insights into the ferroelectric, dielectric, and piezoelectric properties of polar Pca₂₁ SbN. Physical Review B 2023, 108, 174110.

[19] Hongxia Zhong, Zhengyu Xu, Chunbao Feng, Xiaoying Wan, Jiahui Li, Hai Wang, Gang Tang*. Broken-gap type-III band alignment in monolayer halide perovskite/antiperovskite oxide van der Waals heterojunctions. Nanoscale 2023, 15, 11560-11568.

[18] Lixiang Rao, Gang Tang*, Jiawang Hong*. Electronic and mechanical properties of ScXI (X=S,Se) monolayers and their heterostructures. Physical Review Materials 2023, 7, 014010.

[17] Chunbao Feng, Changhe Wu, Xin Luo, Tao Hu, Fanchuan Chen, Shichang Li, Shengnan Duan, Wenjie Hou, Dengfeng Li*, Gang Tang*, Gang Zhang*. Pressure-dependent electronic, optical, and mechanical properties of antiperovskite X₃NP (X = Ca, Mg): A first-principles study. Journal of Semiconductors 2023, 44, 102101.

2022

[16] Shuang Li, Shenggui Zhao*, Huiqi Chu, Yue Gao, Peng Lv, Vei Wang*, Gang Tang*, Jiawang Hong. Unraveling the Factors Affecting the Mechanical Properties of Halide Perovskites from First-Principles Calculations. Journal of Physical Chemistry C 2022, 126, 4715-4725.

[15] Chunbao Feng, Qing Zhao, Changhe Wu, Xin Luo, Shichang Li, Dengfeng Li*, Gang Tang*, Gang Zhang*. Theoretical Prediction of Mixed-Valence Layered Halide Perovskites Cs₄M(IV)M(II)₂X₁₂ (M = Ge, Sn; X = Cl, Br). Journal of Physical Chemistry Letters 2022, 13, 1077-1084.

[14] Dan Han*, Mao-Hua Du, Menglin Huang, Shizhe Wang, Gang Tang*, Thomas Bein, Hubert Ebert. Ground-state structures, electronic structure, transport properties and optical properties of Ca-based anti-Ruddlesden-Popper phase oxide perovskites. Physical Review Materials 2022, 6, 114601.

2021

[13] Wenru Li#, Gang Tang#, Guangzu Zhang*, Hasnain Mehdi Jafri, Jun Zhou, Di Liu, Yang Liu, Jiesu Wang, Kuijuan Jin, Yongmin Hu, Haoshuang Gu, Zhao Wang, Jiawang Hong*, Houbing Huang*, Long-Qing Chen, Shenglin Jiang, Qing Wang*. Improper molecular ferroelectrics with simultaneous ultrahigh pyroelectricity and figures of merit. Science Advances 2021, 7, eabe3068. (#Equal Contributors)

[12] Dan Han*, Chunbao Feng, Mao-Hua Du, Tao Zhang, Shizhe Wang, Gang Tang*, Thomas Bein, Hubert Ebert. Design of High-Performance Lead-Free Quaternary Antiperovskites for Photovoltaics via Ion Type Inversion and Anion Ordering. Journal of the American Chemical Society 2021, 143, 12369-12379.

[11] Gang Tang, Philippe Ghosez, Jiawang Hong*. Band-Edge Orbital Engineering of Perovskite Semiconductors for Optoelectronic Applications. Journal of Physical Chemistry Letters 2021, 12, 4227-4239.

[10] Gang Tang, Vei Wang, Yajun Zhang, Philippe Ghosez, Jiawang Hong*. Orbital−energy splitting in Ruddlesden−Popper layered halide perovskites for tunable optoelectronic properties. Journal of Power Sources 2021, 4514, 230546.

[9] Hongxia Zhong, Chunbao Feng, Hai Wang, Dan Han, Guodong Yu, Wenqi Xiong, Yunhai Li, Mao Yang, Gang Tang*, Shengjun Yuan. Structure–Composition–Property Relationships in Antiperovskite Nitrides: Guiding a Rational Alloy Design. ACS Applied Materials Interfaces 2021, 13, 48516-48524.

2020

[8] Wencai Yi*, Gang Tang*, Xin Chen, Bingchao Yang, Xiaobing Liu*. qvasp: A flexible toolkit for VASP users in materials simulations. Computer Physics Communications 2020, 257, 107535.

[7] Hongxia Zhong, Mao Yang, Gang Tang*, Shengjun Yuan. Type-II Lateral Heterostructures of Monolayer Halide Double Perovskites for Optoelectronic Applications. ACS Energy Letters 2020, 5, 2275-2282.

2019

[6] Gang Tang, Wei Ren, Jiawang Hong*, Alessandro Stroppa. First-principles study of the structural, electronic, magnetic, and ferroelectric properties of a charge-ordered iron(ii)-iron(iii) formate framework. Journal of Chemical Physics 2019, 151, 124704.

[5] Gang Tang, Zewen Xiao, Jiawang Hong*. Designing Two-Dimensional Properties in Three-Dimensional Halide Perovskites via Orbital Engineering. Journal of Physical Chemistry Letters 2019, 10, 6688-6694.

2018

[4] Gang Tang, Jiawang Hong*. Direct tuning of the band gap via electronically-active organic cations and large piezoelectric response in one-dimensional hybrid halides from first-principles. Journal of Materials Chemistry C 2018, 6, 7671-7676.

[3] Gang Tang#, Zewen Xiao#, Hideo Hosono, Toshio Kamiya, Daining Fang, Jiawang Hong*. Layered Halide Double Perovskites Cs_3+nM(II)_nSb₂X_9+3n (M = Sn, Ge) for Photovoltaic Applications. Journal of Physical Chemistry Letters 2018, 9, 43-48. (#Equal Contributors)

2017

[2] Gang Tang, Chao Yang, Alessandro Stroppa, Daining Fang, Jiawang Hong. Revealing the role of thiocyanate anion in layered hybrid halide perovskite (CH₃NH₃)₂Pb(SCN)₂I₂. Journal of Chemical Physics 2017, 146, 224702.

2015

[1] Chaoyang Kuang#, Gang Tang#, Tonggang Jiu*, Hui Yang, Huibiao Liu, Bairu Li, Weining Luo, Xiaodong Li, Wenjun Zhang, Fushen Lu, Junfeng Fang*, Yuliang Li*. Highly Efficient Electron Transport Obtained by Doping PCBM with Graphdiyne in Planar-Heterojunction Perovskite Solar Cells. Nano Letters 2015, 15, 2756-2762. (#Equal Contributors)