Computational Material Science Group

Exploring non-adiabaticity to CO reduction reaction through ab initio molecular dynamics simulation

2020

期刊 APL Materials

作者 Fan Zheng · Lin-Wang Wang

Selective CO2 electrocatalysis at the pseudocapacitive nanoparticle/ordered-ligand interlayer

2020

期刊 Nature Energy

作者 Dohyung Kim · Sunmoon Yu · Fan Zheng · Inwhan Roh · Yifan Li · Sheena Louisia · Zhiyuan Qi · Gabor A. Somorjai · Heinz Frei · Lin-Wang Wang · Peidong Yang

Ab Initio Investigation of Charge Trapping Across the Crystalline- Si –Amorphous- SiO2 Interface

2019

期刊 Physical Review Applied

作者 Yue-Yang Liu · Fan Zheng · Xiangwei Jiang · Jun-Wei Luo · Shu-Shen Li · Lin-Wang Wang

Borophosphene: A New Anisotropic Dirac Cone Monolayer with a High Fermi Velocity and a Unique Self-Doping Feature

2019

期刊 The Journal of Physical Chemistry Letters

作者 Yang Zhang · Jun Kang · Fan Zheng · Peng-Fei Gao · Sheng-Li Zhang · Lin-Wang Wang

Large polaron formation and its effect on electron transport in hybrid perovskites

2019

期刊 Energy & Environmental Science

作者 Fan Zheng · Lin-Wang Wang

Observation of Rydberg exciton polaritons and their condensate in a perovskite cavity

2019

期刊 Proceedings of the National Academy of Sciences

作者 Wei Bao · Xiaoze Liu · Fei Xue · Fan Zheng · Renjie Tao · Siqi Wang · Yang Xia · Mervin Zhao · Jeongmin Kim · Sui Yang · Quanwei Li · Ying Wang · Yuan Wang · Lin-Wang Wang · Allan H. Macdonald · Xiang Zhang

Phonon Influence on Bulk Photovoltaic Effect in the Ferroelectric Semiconductor GeTe

2018

期刊 Physical Review Letters

作者 Shi-Jing Gong · Fan Zheng · Andrew M. Rappe

Theoretical Investigation of 2D Conductive Microporous Coordination Polymers as Li–S Battery Cathode with Ultrahigh Energy Density

2018

期刊 Advanced Energy Materials

作者 Guoping Gao · Fan Zheng · Feng Pan · Lin-Wang Wang

Frequency-dependent dielectric function of semiconductors with application to physisorption

2017

期刊 Physical Review B

作者 Fan Zheng · Jianmin Tao · Andrew M. Rappe

Giant Bulk Photovoltaic Effect in Vinylene-Linked Hybrid Heterocyclic Polymer

2017

期刊 The Journal of Physical Chemistry C

作者 Shi Liu · Fan Zheng · Andrew M. Rappe

Intermolecular Interactions in Hybrid Perovskites Understood from a Combined Density Functional Theory and Effective Hamiltonian Approach

2017

期刊 ACS Energy Letters

作者 Liang Z Tan · Fan Zheng · Andrew M. Rappe

Screened van der Waals correction to density functional theory for solids

2017

期刊 Physical Review Materials

作者 Jianmin Tao · Fan Zheng · Julian Gebhardt · John P. Perdew · Andrew M. Rappe

Correction to Rashba Spin–Orbit Coupling Enhanced Carrier Lifetime in CH3NH3PbI3

2016

期刊 Nano Letters

作者 Fan Zheng · Liang Z Tan · Shi Liu · Andrew M. Rappe

Photoferroelectric and Photopiezoelectric Properties of Organometal Halide Perovskites

2016

期刊 The Journal of Physical Chemistry Letters

作者 Shi Liu · Fan Zheng · Ilya Grinberg · Andrew M. Rappe

Shift current bulk photovoltaic effect in polar materials—hybrid and oxide perovskites and beyond

2016

期刊 npj Computational Materials

作者 Liang Z Tan · Fan Zheng · Steve M. Young · Fenggong Wang · Shi Liu · Andrew M. Rappe

Substantial bulk photovoltaic effect enhancement via nanolayering

2016

期刊 Nature Communications

作者 Fenggong Wang · Steve M. Young · Fan Zheng · Ilya Grinberg · Andrew M. Rappe

Substantial optical dielectric enhancement by volume compression inLiAsSe2

2016

期刊 Physical Review B

作者 Fan Zheng · John A. Brehm · Steve M. Young · Youngkuk Kim · Andrew M. Rappe

First-Principles Materials Design of High-Performing Bulk Photovoltaics with theLiNbO3Structure

2015

期刊 Physical Review Applied

作者 Steve M. Young · Fan Zheng · Andrew M. Rappe

Material Innovation in Advancing Organometal Halide Perovskite Functionality

2015

期刊 The Journal of Physical Chemistry Letters

作者 Fan Zheng · Diomedes Saldana-Greco · Shi Liu · Andrew M. Rappe

Novel materials solutions and simulations for nanoelectromechanical switches

2015

会议 2015 IEEE 61st Holm Conference on Electrical Contacts (Holm)

作者 Frank Streller · Graham E. Wabiszewski · Daniel B. Durham · Fan Yang · Jing Yang · Yubo Qi · David J. Srolovitz · Andrew M. Rappe · Robert W. Carpick

Quantum pressure and chemical bonding: Influence of magnetic fields on electron localization

2015

期刊 Physical Review B

作者 Jianmin Tao · Shi Liu · Fan Zheng · Andrew M. Rappe

Rashba Spin–Orbit Coupling Enhanced Carrier Lifetime in CH3NH3PbI3

2015

期刊 Nano Letters

作者 Fan Zheng · Liang Z Tan · Shi Liu · Andrew M. Rappe

Prediction of a Linear Spin Bulk Photovoltaic Effect in Antiferromagnets

2013

期刊 Physical Review Letters

作者 Steve M. Young · Fan Zheng · Andrew M. Rappe

First-Principles Calculation of the Bulk Photovoltaic Effect in Bismuth Ferrite

2012

期刊 Physical Review Letters

作者 Steve M. Young · Fan Zheng · Andrew M. Rappe

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Exploring non-adiabaticity to CO reduction reaction through ab initio molecular dynamics simulation

Selective CO2 electrocatalysis at the pseudocapacitive nanoparticle/ordered-ligand interlayer

Ab Initio Investigation of Charge Trapping Across the Crystalline- Si –Amorphous- SiO2 Interface

Borophosphene: A New Anisotropic Dirac Cone Monolayer with a High Fermi Velocity and a Unique Self-Doping Feature

Large polaron formation and its effect on electron transport in hybrid perovskites

Observation of Rydberg exciton polaritons and their condensate in a perovskite cavity

Phonon Influence on Bulk Photovoltaic Effect in the Ferroelectric Semiconductor GeTe

Theoretical Investigation of 2D Conductive Microporous Coordination Polymers as Li–S Battery Cathode with Ultrahigh Energy Density

Frequency-dependent dielectric function of semiconductors with application to physisorption

Giant Bulk Photovoltaic Effect in Vinylene-Linked Hybrid Heterocyclic Polymer

Intermolecular Interactions in Hybrid Perovskites Understood from a Combined Density Functional Theory and Effective Hamiltonian Approach

Screened van der Waals correction to density functional theory for solids

Correction to Rashba Spin–Orbit Coupling Enhanced Carrier Lifetime in CH3NH3PbI3

Photoferroelectric and Photopiezoelectric Properties of Organometal Halide Perovskites

Shift current bulk photovoltaic effect in polar materials—hybrid and oxide perovskites and beyond

Substantial bulk photovoltaic effect enhancement via nanolayering

Substantial optical dielectric enhancement by volume compression inLiAsSe2

First-Principles Materials Design of High-Performing Bulk Photovoltaics with theLiNbO3Structure

Material Innovation in Advancing Organometal Halide Perovskite Functionality

Novel materials solutions and simulations for nanoelectromechanical switches

Quantum pressure and chemical bonding: Influence of magnetic fields on electron localization

Rashba Spin–Orbit Coupling Enhanced Carrier Lifetime in CH3NH3PbI3

Prediction of a Linear Spin Bulk Photovoltaic Effect in Antiferromagnets

First-Principles Calculation of the Bulk Photovoltaic Effect in Bismuth Ferrite