Electronic and optical properties of Janus Ga2STe bilayer: a promising candidate for excitonic solar cell

Huabing Shu and Xiaomei Liu

J. Mater. Chem. C, 2023, 11, 15074
DOI: 10.1039/D3TC02811A

First-principles prediction of a direct Z-scheme WSe2/HfS2 van der Waals heterostructure for overall photocatalytic water decomposition

Yan Zhang, Zhi-Bo Qiang, Jian-Xin Ding, Kang-Xin Xie, Li Duan and Lei Ni

CrystEngComm, 2024, 26, 2621
DOI: 10.1039/D4CE00267A

Symmetry-breaking-induced ferroelectric HfSnX3 monolayers and their tunable Janus structures: promising candidates for photocatalysts and nanoelectronics

Yu Zhang, Yanqing Shen, Jiajia Liu, Lingling Lv, Min Zhou, Xin Yang, Xianghui Meng, Bing Zhang and Zhongxiang Zhou

Phys. Chem. Chem. Phys., 2023, 25, 22889
DOI: 10.1039/D3CP02844E

Two-dimensional Janus chalcogenides: candidates for efficient photocatalysts and piezoelectric materials

Chenchen Qi, Cuixia Yan, Qiuyang Li, Ting Yang, Shi Qiu and Jinming Cai

J. Mater. Chem. A, 2024, 12, 3542
DOI: 10.1039/D3TA06340B

Two-dimensional Janus pentagonal MSeTe (M = Ni, Pd, Pt): promising water-splitting photocatalysts and optoelectronic materials

Yu-Xun Yuan, Lu Pan, Zhao-Qi Wang, Zhao-Yi Zeng, Hua-Yun Geng and Xiang-Rong Chen

Phys. Chem. Chem. Phys., 2023, 25, 26152
DOI: 10.1039/D3CP02398B

Enhanced stability and tunable optoelectronic properties of silicon–carbon monolayers by strain and surface functionalization

Huabing Shu and Jiyuan Guo

J. Mater. Chem. C, 2024, 12, 5916
DOI: 10.1039/D4TC00401A

Stability and electro-optical properties of the hydrogen-functionalized monolayer BC3H3: a theoretical study

Huabing Shu and Haiying Xu

J. Mater. Chem. C, 2025, 13, 17259
DOI: 10.1039/D5TC01838B

Metal-free Janus α- and β-SiCP4: designing stable and efficient two-dimensional semiconductors for water splitting

Yanfu Zhao, Bofeng Zhang and Jiahe Lin

Phys. Chem. Chem. Phys., 2023, 25, 26666
DOI: 10.1039/D3CP03300G

Strain effects of stability, transport, and electro-optical properties of novel Ga2TeS monolayer

Huabing Shu and Jiyuan Guo

J Mater Sci, 2024, 59, 2403
DOI: 10.1007/s10853-024-09348-3

Electric field and strain-driven Janus graphene/Ga2SX (X = Se, Te)/graphene heterostructure: performance optimization and innovative regulation

Xiaotong Yang, Guili Liu and Guoying Zhang

Phys. Scr., 2025, 100, 105909
DOI: 10.1088/1402-4896/ae09dd

Construction of Direct Z-Scheme WSe2/HfZrCO2 Heterostructure and First-Principles Investigation on Its Photocatalytic Properties for Water Splitting

Shiquan Feng, Jianling Zhao, Yifan Ma, Xiaodong Li, Feng Guo, Yang Yang, Luogang Xie, Xuerui Cheng and Chaosheng Yuan

J. Phys. Chem. C, 2026, 130, 611
DOI: 10.1021/acs.jpcc.5c06428

Gallenene as a Dual‐Functional Material for Sodium‐Ion Batteries and Hydrogen Evolution: A First‐Principles Study

Mohammad Ubaid, Kailash Chandra Bhamu, Farha Jabeen, Sung Gu Kang, Anver Aziz and Bhalchandra Pujari

Physica Status Solidi (b), 2026, 263
DOI: 10.1002/pssb.202500574

Novel two-dimensional CS semiconductor with tunable fantastic electronic and optical properties

Huihong Gong, Yonghong Hu, Haiming Huang, Caixia Mao, Xinyi Peng, Libing Qian, Guilai Wei and Zhe Liu

Physica B: Condensed Matter, 2024, 691, 416312
DOI: 10.1016/j.physb.2024.416312

First-principles insights on electronic and transport properties of novel ternary AlMX3 and quaternary Janus Al2M2X3Y3 (M= Ge, Sn; X/Y= S, Se, Te) monolayers

Tuan V. Vu, A.I. Kartamyshev, Minh D. Nguyen, Khang D. Pham, Thuat T. Trinh, Nguyen P. Nhuan and Nguyen D. Hien

Materials Science in Semiconductor Processing, 2024, 181, 108590
DOI: 10.1016/j.mssp.2024.108590

Electronic and optical properties of the CrSSe/GaN heterostructures

Shaoqian Yin, Jiaqin Wei, Dong Wei, Heng Yu, Yaqiang Ma, Xianwei Wang, Xianqi Dai and Xiaoxin Sun

Physica B: Condensed Matter, 2025, 701, 417003
DOI: 10.1016/j.physb.2025.417003

Electronic, optical and photocatalytic water splitting properties of two-dimensional monolayers of Janus Cd2XY (X = S, Se; Y = Se, Te; X ≠ Y): a first-principles study

Heng Wang, Furong Xu, Songli Dai, Shiyu Xiao, Zhigang Yu and Zean Tian

Phys. Scr., 2025, 100, 035921
DOI: 10.1088/1402-4896/adaf81

Electric field and strain tuned the electronic and optical properties of Zr2CO2/MoSe2 van der Waals heterojunction

Weilong Lei, Rui Zhou, Fangfang Zhuang, Hongbo Li, Xiaojun Ye and Rui Zhang

Physica E: Low-dimensional Systems and Nanostructures, 2024, 162, 116006
DOI: 10.1016/j.physe.2024.116006

Theoretical study on photocatalytic hydrogen generation performance of two-dimensional GaN/ReS2 heterostructure

Jia-Bin Wang, Hong-Sheng Zhao, Nan Zhang, Yan-Hui Wang, Yue Pan, Guo-Qiang Yang and Dong-Dong Wu

Surface Science, 2023, 738, 122383
DOI: 10.1016/j.susc.2023.122383

Strain and Substrate-Induced Electronic Properties of Novel Mixed Anion-Based 2D ScHX2 (X = I/Br) Semiconductors

Ashima Rawat and Ravindra Pandey

Nanomaterials, 2024, 14, 1390
DOI: 10.3390/nano14171390

Electronic and optical properties of two-dimensional Janus Sn0.5Ge0.5S monolayer

M.R. Ebrahimi, A. Banjafar and T. Vazifehshenas

Physica B: Condensed Matter, 2024, 683, 415891
DOI: 10.1016/j.physb.2024.415891

Two-dimensional Hf2CO2/MoSi2N4 vdW heterostructure as a water splitting photocatalyst: Ab-initio calculations

Lei Huang, Jianling Zhao, Feng Miao and Shiquan Feng

Computational and Theoretical Chemistry, 2026, 1261, 115825
DOI: 10.1016/j.comptc.2026.115825

GeC/SnSe2 van der waals heterostructure: A promising direct Z-scheme photocatalyst for overall water splitting with strong optical absorption, high solar-to-hydrogen energy conversion efficiency and superior catalytic activity

Yan Zhang, Jian-Xin Ding, Kang-Xin Xie, Zhi-Bo Qiang, Li Duan, Lei Ni and Ji-Bin Fan

International Journal of Hydrogen Energy, 2024, 70, 357
DOI: 10.1016/j.ijhydene.2024.05.200

Predicted XN (X = C, Si, Ge, and Sn) Monolayers with Ultrahigh Carrier Mobility: Potential Photocatalysts for Water Splitting

Kai Ren, Huabing Shu, Lei Huang, Ke Wang, Yi Luo, Wenyi Huo, Changwei Bi and Yu Jing

J. Phys. Chem. C, 2023, 127, 21006
DOI: 10.1021/acs.jpcc.3c06284

Remarkably high tensile strength and lattice thermal conductivity in wide band gap oxidized holey graphene C2O nanosheet

Fazel Shojaei, Qinghua Zhang, Xiaoying Zhuang and Bohayra Mortazavi

Discover Nano, 2024, 19
DOI: 10.1186/s11671-024-04046-0

2D Janus piezoelectric iridium trihalide Ir2X3Y3 with potential application in photocatalysts for water splitting

Ying-Xue Feng and Wen-Zhi Xiao

Chemical Physics, 2024, 579, 112181
DOI: 10.1016/j.chemphys.2024.112181

Engineering the optical and electronic properties of antimonene through transition metal (Pd, Pt) adsorption: a computational insight

Priyanka Singh and Gaurav Verma

Opt Quant Electron, 2025, 57
DOI: 10.1007/s11082-025-08426-3

Hexagonal Janus Zn2XY (X=S, Se; Y Se, Te; X≠Y) monolayers: A high-performance photocatalyst for water splitting

Xinzhu Tan, Qian Chen, Yongchao Liang, Zean Tian, Tinghong Gao and Quan Xie

International Journal of Hydrogen Energy, 2024, 51, 222
DOI: 10.1016/j.ijhydene.2023.09.307

Effect of different contact interfaces on electronic and optical properties in the heterojunction of SiC2/MoSSe

Zelong Ma, Danni Wang, Yu Wang, Baoan Bian and Bin Liao

Chemical Physics, 2024, 586, 112394
DOI: 10.1016/j.chemphys.2024.112394

Tuning the electronic and optical properties of Co2TiGe Heuslerene by selecting Ge- or Ti- termination structure

Mahboubeh Yeganeh, Farzaneh Ghafari Eslam, Mansoure Ilkhani, Arash Yari and Arash Boochani

Results in Physics, 2024, 58, 107438
DOI: 10.1016/j.rinp.2024.107438

Efficient interfacial charge transfer in the MoSe2/SPtSe heterostructure improves the efficiency of hydrogen production from water splitting: A S-scheme photocatalyst

Guolin Qian, Yutao Liu, Sili Huang, Songli Dai, Yixin Wang, Xiangyan Luo and Quan Xie

International Journal of Hydrogen Energy, 2024, 66, 676
DOI: 10.1016/j.ijhydene.2024.04.044

First principles study on electronic, optical and catalytic properties of designed Zr-doped structures based on Hf2CO2

Shiquan Feng, Jianling Zhao, Yang Yang, Luogang Xie, Xiaodong Li, Xuerui Cheng, Zheng Wang and Yongfu Liang

Journal of Molecular Structure, 2024, 1308, 137991
DOI: 10.1016/j.molstruc.2024.137991

Electronic band structures and optical properties of 2D XOF (X = Ga or In) oxyfluoride monolayers using density functional theory and GW approximation

Mohamed Barhoumi, Saidi Bouzidi and Moncef Said

Results in Physics, 2023, 51, 106744
DOI: 10.1016/j.rinp.2023.106744

The origin of anomalous mass-dependence of thermal conductivity in Janus XBAlY (X = Se, S, Te; Y = S, Se, O; X ≠ Y) monolayers

Guotao Yuan, Yulou Ouyang, Rui Tan, Yongsheng Yao, Yujia Zeng, Zhenkun Tang, Zhongwei Zhang and Jie Chen

Journal of Applied Physics, 2024, 135
DOI: 10.1063/5.0201047

Two-dimensional Janus square-XAu4Y (X, Y = S, Se, and Te, X ≠ Y) monolayers with built-in electric field: Potential candidates for photocatalytic overall water splitting

Dong-Qin Xie, Lei Liu and Hua-Zhong Guo

Solar Energy, 2025, 285, 113149
DOI: 10.1016/j.solener.2024.113149

Hydrogenated Janus XMoY (X = S, Se, Te; Y = N, P, As) monolayers: a novel family of multifunctional semiconductors for spintronics and visible-light photodetection

Samaneh Soleimani-Amiri

Opt Quant Electron, 2025, 57
DOI: 10.1007/s11082-025-08567-5

External electric field assisted energy band gap modulation and optical properties of SiGe/AsSb heterobilayers

Touhid Ahmed and Samia Subrina

Materials Science in Semiconductor Processing, 2024, 177, 108374
DOI: 10.1016/j.mssp.2024.108374

Designing of Blue‐P/HfZrCO2 vdW Heterostructure for Sunlight‐Driven Water Splitting Photocatalyst

Zheng Wang, Yifan Ma, Xuerui Cheng, Chaosheng Yuan, JunYu Li and Shiquan Feng

Physica Status Solidi (b), 2025, 262
DOI: 10.1002/pssb.202500223

Janus XMoAZ2 (X = S, Se, Te; A = Si, Ge; Z = N, P, As) monolayers: First-principles insight into electronic structures, optical and photocatalytic properties

Zhen Gao, Xin He, Wenzhong Li, Yao He and Kai Xiong

Applied Surface Science, 2023, 639, 158146
DOI: 10.1016/j.apsusc.2023.158146