巨明刚｜东南大学｜学者主页

2026

Understanding the Origins of Self-Recoverable Mechanoluminescence for Rational Materials Design

Xiaofeng Pan, Ziyi Fang, Qun Ji, Qianglong Fang, Dengfeng Peng, Jinlan Wang, Ming‐Gang Ju

Journal of the American Chemical Society

DOI

2026

Mechanical Programming of Carrier Flow by Band-Alignment Inversion in Two-Dimensional Heterostructures

Tingbo Zhang, Xianghong Niu, Meiling Xu, Jian Hao, Ming‐Gang Ju, Yinwei Li

Nano Letters

DOI

2026

Self-recoverable mechanoluminescence in simple oxides: Al2O3:Cr

Ziyi Fang, Xiaofeng Pan, Qi’an Zhang, Mingzhi Wu, Yang Liu, Qidong Ma, Biyun Ren, Yue Wang, Shengqiang Liu, Maryam Zulfiqar, Ming‐Gang Ju, Jiulin Gan, Leipeng Li, Feng Wang, Dengfeng Peng

Light Science & Applications

DOI

2026

Two-dimensional crystals catalyse hydrogen into protons

Jie Xu, Wenna Tang, Weilin Liu, Yu Jiang, Qianglong Fang, Zihao Wan, Yujian Zhu, Guowen Yuan, Lei Wang, Ming‐Gang Ju, Libo Gao

Nature Communications

DOI

2026

Unveiling the Effect of Interfacial Structure on Hot Carrier Dynamics in Ag/ZnS Heterostructures through Interface Engineering

Feiyue Ge, Zhihong Wei, Xiaotian Bao, Qun Ji, Wen Zhang, Yan Wang, Yongzheng Jiang, Anran Li, Ming‐Gang Ju, Xinfeng Liu, Yuxi Tian, Xue‐Jun Wu

Journal of the American Chemical Society

DOI

2026

Inside Front Cover: Eco‐Friendly Preparation of High‐Quality Lead‐Free Halide Ferroelectric Solid‐Solution Toward High‐Performance X‐ray Detection (Angew. Chem. 15/2026)

Changfeng Wang, Haojin Li, Cai Ning, Lang Wang, Qing‐Feng Luo, Telun Li, Hao‐Fei Ni, Zhongfu An, Zhi‐Xu Zhang, Jinlan Wang, Da‐Wei Fu, Ming‐Gang Ju, Kui Zhao, Yi Zhang

Angewandte Chemie

DOI

2026

Inside Front Cover: Eco‐Friendly Preparation of High‐Quality Lead‐Free Halide Ferroelectric Solid‐Solution Toward High‐Performance X‐ray Detection (Angew. Chem. Int. Ed. 15/2026)

Changfeng Wang, Haojin Li, Cai Ning, Lang Wang, Qing‐Feng Luo, Telun Li, Hao‐Fei Ni, Zhongfu An, Zhi‐Xu Zhang, Jinlan Wang, Da‐Wei Fu, Ming‐Gang Ju, Kui Zhao, Yi Zhang

Angewandte Chemie International Edition

DOI

2026

Tuning self-recoverable mechanical-to-optical energy conversion of MgO-based smart simple oxides

Ziyi Fang, Xiaofeng Pan, Qian Zhang, Mingzhi Wu, Yuantian Zheng, Ying Liu, Qidong Ma, Jiazhen Zhou, Xuan Huang, Xinyu Xia, Shengbin Xu, Jiulin Gan, Yue Wang, Shengqiang Liu, Yixi Zhuang, Ming‐Gang Ju, Dengfeng Peng

eScience

DOI

2026

Eco‐Friendly Preparation of High‐Quality Lead‐Free Halide Ferroelectric Solid‐Solution Toward High‐Performance X‐ray Detection

Chang‐Feng Wang, Haojin Li, Cai Ning, Lang Wang, Qing‐Feng Luo, Telun Li, Hao‐Fei Ni, Zhongfu An, Zhi‐Xu Zhang, Jinlan Wang, Da‐Wei Fu, Ming‐Gang Ju, Kui Zhao, Yi Zhang

Angewandte Chemie

DOI

2026

Orbital-level engineering of bonding networks to modulate halogen migration in lead-free double perovskites

Qianglong Fang, Mingao Hu, Xinying Gao, Yilei Wu, Qun Ji, Ming‐Gang Ju, jinlan wang

Materials Horizons

DOI

2025

AI驱动的材料设计:从小数据到大数据的范式转变

陈新宇，宋志龙，陆帅华，吴艺蕾，巨明刚，周跫桦，王金兰

《中国科学:化学》

2025

High‐Entropy Lead‐Free Organic–Inorganic Hybrid Perovskites Exhibiting Broad Absorption and Bright Golden Emission for LEDs

Xuan Liu, Qianglong Fang, Zhibin Yang, Jiankang Zhou, Zhiyi Yan, Shuming Nie, Ming‐Gang Ju, Jinlan Wang, Zhengtao Deng

Angewandte Chemie

DOI

2025

Ripple-assisted adsorption of noble gases on graphene at room temperature

Weilin Liu, Xianlei Huang, Li-Guo Dou, Qianglong Fang, Ang Li, Guowen Yuan, Yongjie Xu, Zhenjia Zhou, Jun Li, Yu Chun Jiang, Zichong Huang, Zihao Fu, Peng‐Xiang Hou, Chang Liu, Jinlan Wang, Wu Zhou, Ming‐Gang Ju, Shao‐Chun Li, Hui–Ming Cheng, Libo Gao

National Science Review

DOI

2025

Steering H2O2 lysis pathway for ROS generation in Prussian blue nanozymes via alkali cation doping

Guancheng Wang, Xiaoli Wei, Kaizheng Feng, Yunfei Wu, Haijiao Dong, Mingze Lu, Wei Du, Qianglong Fang, Ming‐Gang Ju, Jingyuan Ma, Yali Jiang, Haoan Wu, Ming Ma, Yu Zhang

Nature Communications

DOI

2025

Accurate prediction of synthesizability and precursors of 3D crystal structures via large language models

Zhilong Song, Shuaihua Lu, Ming‐Gang Ju, Qionghua Zhou, Jinlan Wang

Nature Communications

DOI

2025

Origins of Structural and Electronic Chirality in the 2D Hybrid Perovskites

Qianglong Fang, Yilv Guo, Yilei Wu, Xinying Gao, Qun Ji, Ming‐Gang Ju, Jinlan Wang

Advanced Functional Materials

DOI

2025

Enhancing Near-Infrared Absorption by Modulation the Intermediate Band of Cu–Fe–S Semiconductors for Boosting Photocatalytic Hydrogenation of Nitroarenes

Feifan Chen, Haixia Liu, Qun Ji, Lijun Hu, Ming‐Gang Ju, Fang Cheng, Xue‐Jun Wu

Chemistry of Materials

DOI

2025

Origin and Suppression of Nonradiative Recombination in Inorganic Halide Perovskites

Qun Ji, Qianglong Fang, Xiaoli Wei, Yehui Zhang, Yilei Wu, Xinying Gao, Xiaoyan Li, Cai Ning, Ming‐Gang Ju

Nano Letters

DOI

2025

How to accelerate the inorganic materials synthesis: from computational guidelines to data-driven method?

Yilei Wu, Xiangyang Li, Rong Guo, Rui Xu, Ming‐Gang Ju, Jinlan Wang

National Science Review

DOI

2025

Synergy of Facet and Defect on Carrier Dynamics of Photocatalyst Particles

Tingbo Zhang, Qun Ji, Qian Chen, Ming‐Gang Ju, Jinlan Wang

Nano Letters

DOI

2024

功能化赝卤素调谐低维金属卤化物钙钛矿（英文）

卢爱妮，吴艺蕾，嵇群，王金兰，巨明刚

Science China Materials

2024

How the Spacer Influences the Stability of 2D Perovskites?

Xinying Gao, Yilei Wu, Yehui Zhang, Xinyu Chen, Zhilong Song, Tingbo Zhang, Qianglong Fang, Qun Ji, Ming‐Gang Ju, Jinlan Wang

Small Methods

DOI

2024

Machine Learning Accelerates Precise Excited-State Potential Energy Surface Calculations on a Quantum Computer

Qianjun Yao, Qun Ji, Xiaopeng Li, Yehui Zhang, Xinyu Chen, Ming‐Gang Ju, Jie Liu, Jinlan Wang

The Journal of Physical Chemistry Letters

DOI

2024

Toward tunable low-dimensional metal halide perovskites with functional pseudohalides

Aini Lu, Yilei Wu, Qun Ji, Jinlan Wang, Ming‐Gang Ju

Science China Materials

DOI

2024

Coupled Dynamic Characteristics of Mobile Ions in Halide Perovskites

Xinying Gao, Yehui Zhang, Tingbo Zhang, Yilei Wu, Qun Ji, Ming‐Gang Ju, Jinlan Wang

The Journal of Physical Chemistry Letters

DOI

2024

Unconventional perovskite-to-perovskite tandem cell designed by stacking with large-gap phosphonium-based analogs

Qi Liu, Ming‐Gang Ju, Xiao Cheng Zeng

Materials Today Energy

DOI

2024

Intragrain impurity annihilation for highly efficient and stable perovskite solar cells

Songhua Cai, Zhipeng Li, Yalan Zhang, Tanghao Liu, Peng Wang, Ming‐Gang Ju, Shuping Pang, Shu Ping Lau, Xiao Cheng Zeng, Yuanyuan Zhou

Nature Communications

DOI

2024

Universal machine learning aided synthesis approach of two-dimensional perovskites in a typical laboratory

Yilei Wu, Changfeng Wang, Ming‐Gang Ju, Qiang‐Qiang Jia, Qionghua Zhou, Shuaihua Lu, Xinying Gao, Yi Zhang, Jinlan Wang

Nature Communications

DOI

2023

Mitigating Surface Defects in Tin‐Based Perovskite Films with α‐Tocopherol for Enhanced Photovoltaic Performance

Xue Ma, Yù Zhang, Jianheng Zhou, Lang Liu, Ming‐Gang Ju, Ning Wang

Small

DOI

2023

Disorder on Mixed Cation Halide Perovskite for Photovoltaic Applications

Cai Ning, Qun Ji, Yilei Wu, Jinlan Wang, Ming‐Gang Ju

The Journal of Physical Chemistry Letters

DOI

2023

Bimetallic catalysts for urea electrosynthesis

Qianglong Fang, Cai Ning, Ming‐Gang Ju

Chem Catalysis

DOI

2023

A New Descriptor for Complicated Effects of Electronic Density of States on Ion Migration

Bo Cai, Yangzhi Ma, Yang Bing, Yi Liu, Junmin Xia, Xi Chen, Zhi Li, Ming‐Gang Ju

Advanced Functional Materials

DOI

2023

Influence of Organic‐Cation Defects on Optoelectronic Properties of ASnI3 Perovskites A=HC(NH2)2, CH3NH3

Qun Ji, Yilei Wu, Xinying Gao, Tingbo Zhang, Yipeng Zhou, Yehui Zhang, Ming‐Gang Ju, Jinlan Wang, Xiao Cheng Zeng

Angewandte Chemie

DOI

2023

Flattening Grain‐Boundary Grooves for Perovskite Solar Cells with High Optomechanical Reliability

Mingwei Hao, Tianwei Duan, Zhiwei Ma, Ming‐Gang Ju, Joseph A. Bennett, Tanghao Liu, Peijun Guo, Yuanyuan Zhou

Advanced Materials

DOI

2023

Eco-friendly inorganic molecular novel antiperovskites for light-emitting application

Jiawei Luo, Qun Ji, Yilei Wu, Xinying Gao, Jinlan Wang, Ming‐Gang Ju

Materials Horizons

DOI

2022

Highly Efficient Tin Perovskite Solar Cells via Suppressing Superoxide Generation

Yù Zhang, Jianheng Zhou, Xue Ma, Jianchao Dong, Jie Wang, Dongyuan Han, Ziang Zang, Ming‐Gang Ju, Qichun Zhang, Ning Wang

Solar RRL

DOI

2022

Quantum coherence enhanced carrier lifetime of WS2 nanotubes: A time-domain ab initio study

Tingbo Zhang, Zhaobo Zhou, Yehui Zhang, Xianghong Niu, Ming‐Gang Ju, Qian Chen, Jinlan Wang

Physical review. B./Physical review. B

DOI

2022

Discovery of a 2D Hybrid Silver/Antimony‐Based Iodide Double Perovskite Photoferroelectric with Photostrictive Effect and Efficient X‐Ray Response

Changfeng Wang, Haojin Li, Qun Ji, Chuang Ma, Lang Liu, Heng‐Yun Ye, Bo Cao, Guoliang Yuan, Hai‐Feng Lu, Da‐Wei Fu, Ming‐Gang Ju, Jinlan Wang, Kui Zhao, Yi Zhang

Advanced Functional Materials

DOI

2022

Two‐Dimensional Perovskites with Tunable Room‐Temperature Phosphorescence

Yilei Wu, Shuaihua Lu, Qionghua Zhou, Ming‐Gang Ju, Xiao Cheng Zeng, Jinlan Wang

Advanced Functional Materials

DOI

2022

Metal-cation-mixed lead-less two-dimensional hybrid perovskites with high carrier mobility and promoted light adsorption

Fang Wang, Ming‐Gang Ju, Liang Ma

Materials Today Physics

DOI

2022

Toward Eco‐Friendly Lead‐Free Low‐Dimensional Perovskites

Xinying Gao, Jiawei Luo, Yilei Wu, Aini Lu, Ming‐Gang Ju, Jinlan Wang

Small Structures

DOI

2022

Rational Unraveling of Alkali Metal Concentration-Dependent Photovoltaic Performance of Halide Perovskites: Octahedron Distortion vs Surface Reconstruction

Zhaobo Zhou, Ming‐Gang Ju, Jinlan Wang

The Journal of Physical Chemistry Letters

DOI

2022

Achieving circularly polarized luminescence and large piezoelectric response in hybrid rare-earth double perovskite by a chirality induction strategy

Changfeng Wang, Chao Yi Shi, Anyi Zheng, Yilei Wu, Le Ye, Na Wang, Heng‐Yun Ye, Ming‐Gang Ju, Pengfei Duan, Jinlan Wang, Yi Zhang

Materials Horizons

DOI

2021

Molecular Design of Three-Dimensional Metal-Free A(NH4)X3 Perovskites for Photovoltaic Applications

Jie Bie, Dai-Bei Yang, Ming‐Gang Ju, Qiang Pan, Yu‐Meng You, Wei Fa, Xiao Cheng Zeng, Shuang Chen

JACS Au

DOI

2021

Accelerated design of promising mixed lead-free double halide organic–inorganic perovskites for photovoltaics using machine learning

Yilei Wu, Shuaihua Lu, Ming‐Gang Ju, Qionghua Zhou, Jinlan Wang

Nanoscale

DOI

2020

Potassium doping-induced variations in the structures and photoelectric properties of a MAPbI 3 perovskite and a MAPbI 3 /TiO 2 junction

Qi Liu, Ming‐Gang Ju, WanZhen Liang

Physical Chemistry Chemical Physics

DOI

2019

AgBiS2 as a low-cost and eco-friendly all-inorganic photovoltaic material: nanoscale morphology–property relationship

Ming-Gang Ju, Jun Dai, Liang Ma, Yuanyuan Zhou, Xiao-Cheng Zeng

Nanoscale Advances

DOI

2019

Eighteen functional monolayer metal oxides: wide bandgap semiconductors with superior oxidation resistance and ultrahigh carrier mobility

Yu Guo, Liang Ma, Keke Mao, Ming-Gang Ju, Yizhen Bai, Ji-Jun Zhao, Xiao C. Zeng

Nanoscale Horizons

DOI

2019

Lead-free low-dimensional tin halide perovskites with functional organic spacers: breaking the charge-transport bottleneck

Ming-Gang Ju, Jun Dai, Liang Ma, Yuanyuan Zhou, W. Liang, Xiao C. Zeng

Journal of Materials Chemistry A

DOI

2019

Bi(Sb)NCa3: Expansion of Perovskite Photovoltaics into All-Inorganic Anti-Perovskite Materials

Jun Dai, Ming-Gang Ju, Liang Ma, Xiao-Cheng Zeng

Journal of Physical Chemistry C

DOI

2018

Phonon thermal transport in a graphene/MoSe2 van der Waals heterobilayer.

Yang Hong, Ming-Gang Ju, Jing-Chao Zhang, Xiao-Cheng Zeng

Physical Chemistry, Chemical Physics - PCCP

DOI

2018

Zero-Dimensional Organic-Inorganic Perovskite Variant: Transition between Molecular and Solid Crystal.

Ming-Gang Ju, Jun Dai, Liang Ma, Yuanyuan Zhou, Xiao-Cheng Zeng

Journal of the American Chemical Society

DOI

2018

Toward Eco-friendly and Stable Perovskite Materials for Photovoltaics

Ming-Gang Ju, Min Chen, Yuanyuan Zhou, Jun Dai, Liang Ma, N. Padture, Xiao-Cheng Zeng

Joule

DOI

2018

Earth-Abundant Nontoxic Titanium(IV)-based Vacancy-Ordered Double Perovskite Halides with Tunable 1.0 to 1.8 eV Bandgaps for Photovoltaic Applications

Ming-Gang Ju, Min Chen, Yuanyuan Zhou, Hector F. Garces, Jun Dai, Liang Ma, N. Padture, Xiao-Cheng Zeng

DOI

2018

Tin and germanium based two-dimensional Ruddlesden-Popper hybrid perovskites for potential lead-free photovoltaic and photoelectronic applications.

Liang Ma, Ming-Gang Ju, Jun Dai, Xiao-Cheng Zeng

Nanoscale

DOI

2017

In- and Ga-based inorganic double perovskites with direct bandgaps for photovoltaic applications.

Jun Dai, Liang Ma, Ming-Gang Ju, Jin-Song Huang, Xiao-Cheng Zeng

Physical Chemistry, Chemical Physics - PCCP

DOI

2017

Lead-Free Mixed Tin and Germanium Perovskites for Photovoltaic Application.

Ming-Gang Ju, Jun Dai, Liang Ma, Xiao-Cheng Zeng

Journal of the American Chemical Society

DOI

2017

Lateral and flexural phonon thermal transport in graphene and stanene bilayers.

Yang Hong, Chong-Qin Zhu, Ming-Gang Ju, Jing-Chao Zhang, Xiao-Cheng Zeng

Physical Chemistry, Chemical Physics - PCCP

DOI

2017

Perovskite Chalcogenides with Optimal Bandgap and Desired Optical Absorption for Photovoltaic Devices

Ming-Gang Ju, Jun Dai, Liang Ma, Xiao-Cheng Zeng

DOI

2017

Highly Efficient and Anomalous Charge Transfer in van der Waals Trilayer Semiconductors.

F. Ceballos, Ming-Gang Ju, Samuel D. Lane, Xiao-Cheng Zeng, Hui Zhao

Nano letters (Print)

DOI

2016

The effect of moisture on the structures and properties of lead halide perovskites: a first-principles theoretical investigation.

Lei Zhang, Ming-Gang Ju, W. Liang

Physical Chemistry, Chemical Physics - PCCP

DOI

2016

Electronic excitation and injection of Ru-N3 dye anchored to TiO 2 surface

Zhiang Wang, Ming-Gang Ju, W. Liang

DOI

2016

Structural characteristics and photoinduced carrier behaviors of the mixed-phase BiVO4: a first-principles theoretical study

Lei Zhang, Ming-Gang Ju, W. Liang

Theoretical Chemistry accounts

DOI

2016

Differential Permeability of Proton Isotopes through Graphene and Graphene Analogue Monolayer.

Qiu-Ju Zhang, Ming-Gang Ju, Liang Chen, Xiao-Cheng Zeng

Journal of Physical Chemistry Letters

DOI

2015

染料敏化和钙钛矿太阳能电池以及异相结光催化水解的理论研究

巨明刚

《中国科学技术大学》

2015

Effect of Phase Junction Structure on the Photocatalytic Performance in Overall Water Splitting: Ga2O3 Photocatalyst as an Example

Shaoqing Jin, Xiang Wang, Xiu-Li Wang, Ming-Gang Ju, Shuai Shen, W. Liang, Yi Zhao, Zhaochi Feng, H. Playford, R. Walton, Can Li

DOI

2015

A computational view of the change in the geometric and electronic properties of perovskites caused by the partial substitution of Pb by Sn.

Ming-Gang Ju, Guang-Xu Sun, Yi Zhao, W. Liang

Physical Chemistry, Chemical Physics - PCCP

DOI

2015

Mechanisms of large Stokes shift and aggregation-enhanced emission of osmapentalyne cations in solution: combined MD simulations and QM/MM calculations.

Guang-Xu Sun, Ming-Gang Ju, Hang Zang, Yi Zhao, W. Liang

Physical Chemistry, Chemical Physics - PCCP

DOI

2014

Origin of high photocatalytic properties in the mixed-phase TiO2: a first-principles theoretical study.

Ming-Gang Ju, Guang-Xu Sun, Jia-Jun Wang, Q. Meng, W. Liang

ACS Applied Materials and Interfaces

DOI

2014

Tuning the energy band-gap of crystalline gallium oxide to enhance photocatalytic water splitting: mixed-phase junctions

Ming-Gang Ju, Xiang Wang, W. Liang, Yi Zhao, Can Li

DOI

2013

Computational Insight on the Working Principles of Zinc Porphyrin Dye-Sensitized Solar Cells

Ming-Gang Ju, W. Liang

DOI

精选作品

期刊论文

Understanding the Origins of Self-Recoverable Mechanoluminescence for Rational Materials Design

Mechanical Programming of Carrier Flow by Band-Alignment Inversion in Two-Dimensional Heterostructures

Self-recoverable mechanoluminescence in simple oxides: Al2O3:Cr

Two-dimensional crystals catalyse hydrogen into protons

Unveiling the Effect of Interfacial Structure on Hot Carrier Dynamics in Ag/ZnS Heterostructures through Interface Engineering

Inside Front Cover: Eco‐Friendly Preparation of High‐Quality Lead‐Free Halide Ferroelectric Solid‐Solution Toward High‐Performance X‐ray Detection (Angew. Chem. 15/2026)

Inside Front Cover: Eco‐Friendly Preparation of High‐Quality Lead‐Free Halide Ferroelectric Solid‐Solution Toward High‐Performance X‐ray Detection (Angew. Chem. Int. Ed. 15/2026)

Tuning self-recoverable mechanical-to-optical energy conversion of MgO-based smart simple oxides

Eco‐Friendly Preparation of High‐Quality Lead‐Free Halide Ferroelectric Solid‐Solution Toward High‐Performance X‐ray Detection

Orbital-level engineering of bonding networks to modulate halogen migration in lead-free double perovskites

AI驱动的材料设计:从小数据到大数据的范式转变

High‐Entropy Lead‐Free Organic–Inorganic Hybrid Perovskites Exhibiting Broad Absorption and Bright Golden Emission for LEDs

Ripple-assisted adsorption of noble gases on graphene at room temperature

Steering H2O2 lysis pathway for ROS generation in Prussian blue nanozymes via alkali cation doping

Accurate prediction of synthesizability and precursors of 3D crystal structures via large language models

Origins of Structural and Electronic Chirality in the 2D Hybrid Perovskites

Enhancing Near-Infrared Absorption by Modulation the Intermediate Band of Cu–Fe–S Semiconductors for Boosting Photocatalytic Hydrogenation of Nitroarenes

Origin and Suppression of Nonradiative Recombination in Inorganic Halide Perovskites

How to accelerate the inorganic materials synthesis: from computational guidelines to data-driven method?

Synergy of Facet and Defect on Carrier Dynamics of Photocatalyst Particles

功能化赝卤素调谐低维金属卤化物钙钛矿（英文）

How the Spacer Influences the Stability of 2D Perovskites?

Machine Learning Accelerates Precise Excited-State Potential Energy Surface Calculations on a Quantum Computer

Toward tunable low-dimensional metal halide perovskites with functional pseudohalides

Coupled Dynamic Characteristics of Mobile Ions in Halide Perovskites

Unconventional perovskite-to-perovskite tandem cell designed by stacking with large-gap phosphonium-based analogs

Intragrain impurity annihilation for highly efficient and stable perovskite solar cells

Universal machine learning aided synthesis approach of two-dimensional perovskites in a typical laboratory

Mitigating Surface Defects in Tin‐Based Perovskite Films with α‐Tocopherol for Enhanced Photovoltaic Performance

Disorder on Mixed Cation Halide Perovskite for Photovoltaic Applications

Bimetallic catalysts for urea electrosynthesis

A New Descriptor for Complicated Effects of Electronic Density of States on Ion Migration

Influence of Organic‐Cation Defects on Optoelectronic Properties of ASnI3 Perovskites A=HC(NH2)2, CH3NH3

Flattening Grain‐Boundary Grooves for Perovskite Solar Cells with High Optomechanical Reliability

Eco-friendly inorganic molecular novel antiperovskites for light-emitting application

Highly Efficient Tin Perovskite Solar Cells via Suppressing Superoxide Generation

Quantum coherence enhanced carrier lifetime of WS2 nanotubes: A time-domain ab initio study

Discovery of a 2D Hybrid Silver/Antimony‐Based Iodide Double Perovskite Photoferroelectric with Photostrictive Effect and Efficient X‐Ray Response

Two‐Dimensional Perovskites with Tunable Room‐Temperature Phosphorescence

Metal-cation-mixed lead-less two-dimensional hybrid perovskites with high carrier mobility and promoted light adsorption

Toward Eco‐Friendly Lead‐Free Low‐Dimensional Perovskites

Rational Unraveling of Alkali Metal Concentration-Dependent Photovoltaic Performance of Halide Perovskites: Octahedron Distortion vs Surface Reconstruction

Achieving circularly polarized luminescence and large piezoelectric response in hybrid rare-earth double perovskite by a chirality induction strategy

Molecular Design of Three-Dimensional Metal-Free A(NH4)X3 Perovskites for Photovoltaic Applications

Accelerated design of promising mixed lead-free double halide organic–inorganic perovskites for photovoltaics using machine learning

Potassium doping-induced variations in the structures and photoelectric properties of a MAPbI 3 perovskite and a MAPbI 3 /TiO 2 junction

AgBiS2 as a low-cost and eco-friendly all-inorganic photovoltaic material: nanoscale morphology–property relationship

Eighteen functional monolayer metal oxides: wide bandgap semiconductors with superior oxidation resistance and ultrahigh carrier mobility

Lead-free low-dimensional tin halide perovskites with functional organic spacers: breaking the charge-transport bottleneck

Bi(Sb)NCa3: Expansion of Perovskite Photovoltaics into All-Inorganic Anti-Perovskite Materials

Phonon thermal transport in a graphene/MoSe2 van der Waals heterobilayer.

Zero-Dimensional Organic-Inorganic Perovskite Variant: Transition between Molecular and Solid Crystal.

Toward Eco-friendly and Stable Perovskite Materials for Photovoltaics

Earth-Abundant Nontoxic Titanium(IV)-based Vacancy-Ordered Double Perovskite Halides with Tunable 1.0 to 1.8 eV Bandgaps for Photovoltaic Applications

Tin and germanium based two-dimensional Ruddlesden-Popper hybrid perovskites for potential lead-free photovoltaic and photoelectronic applications.

In- and Ga-based inorganic double perovskites with direct bandgaps for photovoltaic applications.

Lead-Free Mixed Tin and Germanium Perovskites for Photovoltaic Application.

Lateral and flexural phonon thermal transport in graphene and stanene bilayers.

Perovskite Chalcogenides with Optimal Bandgap and Desired Optical Absorption for Photovoltaic Devices

Highly Efficient and Anomalous Charge Transfer in van der Waals Trilayer Semiconductors.

The effect of moisture on the structures and properties of lead halide perovskites: a first-principles theoretical investigation.

Electronic excitation and injection of Ru-N3 dye anchored to TiO 2 surface

Structural characteristics and photoinduced carrier behaviors of the mixed-phase BiVO4: a first-principles theoretical study

Differential Permeability of Proton Isotopes through Graphene and Graphene Analogue Monolayer.

染料敏化和钙钛矿太阳能电池以及异相结光催化水解的理论研究

Effect of Phase Junction Structure on the Photocatalytic Performance in Overall Water Splitting: Ga2O3 Photocatalyst as an Example

A computational view of the change in the geometric and electronic properties of perovskites caused by the partial substitution of Pb by Sn.

Mechanisms of large Stokes shift and aggregation-enhanced emission of osmapentalyne cations in solution: combined MD simulations and QM/MM calculations.

Origin of high photocatalytic properties in the mixed-phase TiO2: a first-principles theoretical study.

Tuning the energy band-gap of crystalline gallium oxide to enhance photocatalytic water splitting: mixed-phase junctions

Computational Insight on the Working Principles of Zinc Porphyrin Dye-Sensitized Solar Cells

会议论文

First-principles theoretical study on mixed-phase TiO2 junction

预印本

A Unified Description of Electron-Phonon Coupling and Ion Migration in Metal Halide Perovskites

LLM-Feynman: Leveraging Large Language Models for Universal Scientific Formula and Theory Discovery

Is Large Language Model All You Need to Predict the Synthesizability and Precursors of Crystal Structures?

书籍章节