Adjustable bandgap of a type-II AsP/SnS2 van der Waals heterostructure using strain: outstanding electronic, optical, and photocatalytic properties

Dahua Ren, Yao Wen, Zhangyang Zhou, Ming Du, Liushun Wang and Jinqiao Yi

RSC Adv., 2025, 15, 49210
DOI: 10.1039/D5RA07850D

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

PtS2/GeC van der Waals heterostructure: a promising direct Z-scheme photocatalyst with high solar-to-hydrogen energy conversion efficiency for overall water splitting under acidic, alkaline, and neutral conditions and in large-strain regions

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

CrystEngComm, 2024, 26, 783
DOI: 10.1039/D3CE01108A

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

ZnI2/SnS2 van der Waals heterojunction: A high-efficiency direct Z-type photocatalyst for overall water-splitting predicted from first-principles calculation

Yan Zhang, Shu-Zhuan Sun and Li Duan

Chemical Physics, 2025, 597, 112796
DOI: 10.1016/j.chemphys.2025.112796

Different crystal facet couplings and O vacancy effects on the photocatalytic properties of BiOXs(X = Cl, Br)/β-SiC heterostructures: A hybrid density functional study

Peitao Qu, Shan Jiang, Ti-xian Zeng, Xi-Wei Chen, Wentao Wang and Bo Kong

International Journal of Hydrogen Energy, 2026, 219, 154092
DOI: 10.1016/j.ijhydene.2026.154092

Theoretical design of a direct Z-scheme WTe2/PtS2 van der Waals heterostructure for high-efficiency photocatalytic overall water-splitting

Yi-Dan Feng, Yan Zhang, Dou-Dou Cheng, Ying-Ying Jia, Hui-Ru Zhu and Li Duan

Molecular Catalysis, 2025, 585, 115368
DOI: 10.1016/j.mcat.2025.115368

Theoretical investigation of a van der waals SnS2/PtS2 heterostructure as a Z-scheme photocatalyst for efficient water splitting

K. Ribag, Z. Mansouri, A. Al-Shami, I. Allaoui, O. Mounkachi, A. El Kenz and A. Benyoussef

Journal of Physics and Chemistry of Solids, 2026, 208, 113134
DOI: 10.1016/j.jpcs.2025.113134

First-principles prediction of a novel 2D InAs/PtSe2 direct Z-scheme van der Waals heterojunction for overall water-splitting

Dou-Dou Cheng, Yan Zhang, Ying-Ying Jia, Hui-Ru Zhu, Yi-Dan Feng and Li Duan

Surface Science, 2025, 761, 122798
DOI: 10.1016/j.susc.2025.122798

A promising direct Z-scheme SnC/MoS2 heterojunction with superior optical absorption, high STH efficiency and strong catalytic activity for overall water-splitting

Yan Zhang, Yu-Fei Luo and Li Duan

Micro and Nanostructures, 2025, 208, 208361
DOI: 10.1016/j.micrna.2025.208361

A direct Z-scheme GaTe/AsP van der Waals heterostructure: A promising high efficiency photocatalyst for overall water splitting with strong optical absorption and superior catalytic activity

Shu-Zhuan Sun, Yan Zhang, Yu-Fei Luo, Yong-Sen Yang, Jia-Hui Li, Li Duan, Jing Xie and Ting-Ting Guo

Surface Science, 2024, 749, 122553
DOI: 10.1016/j.susc.2024.122553

SiC/PtSe2 van der Waals heterostructure: A high-efficiency direct Z-scheme photocatalyst for overall water splitting predicted from first-principles study

Jia-Hui Li, Yan Zhang, Shu-Zhuan Sun, Yong-Sen Yang, Yu-Fei Luo and Li Duan

Micro and Nanostructures, 2024, 195, 207953
DOI: 10.1016/j.micrna.2024.207953

A promising direct Z-scheme GaAs/HfS2 van der Waals heterostructure photocatalyst for overall water-splitting using infrared, visible and ultraviolet solar spectrum

Yan Zhang, Jia-Hui Li and Li Duan

Chemical Physics, 2026, 601, 112965
DOI: 10.1016/j.chemphys.2025.112965

Tunable SiC-Based Photocatalysts for Hydrogen Generation and Environmental Remediation

Dina Bakranova, David Nagel, Nurlan Bakranov, Farida Kapsalamova and Danil Boukhvalov

IJMS, 2026, 27, 774
DOI: 10.3390/ijms27020774

First-principles perspective on the enhanced photocatalytic performance of the direct Z-scheme ZnO/β-AsP heterostructure for water splitting

Yong Tang, Yanan Wu, Xiangli Zhong, Haizi Yao, Benyuan Ma, Yuanyuan Chen and Meiping Liu

Surfaces and Interfaces, 2025, 74, 107758
DOI: 10.1016/j.surfin.2025.107758

Theoretical design of a direct Z-scheme HfSe2/InAs heterostructure with efficient photocatalytic overall water-splitting and tunable electronic and optical properties

Yan Zhang, Dou-Dou Cheng and Li Duan

International Journal of Hydrogen Energy, 2026, 198, 152746
DOI: 10.1016/j.ijhydene.2025.152746

SiC-based heterostructures and tandem PEC cells for efficient hydrogen production

N.B. Bakranov, Zh. Kuli, Zh.O. Mukash and D.I. Bakranova

Results in Engineering, 2025, 27, 106862
DOI: 10.1016/j.rineng.2025.106862

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

Direct Z-scheme SnC/InP heterostructure photocatalyst for overall water-splitting with broad optical absorption and strong catalytic activity

Yan Zhang, Yong-Sen Yang, Yu-Fei Luo, Jia-Hui Li, Shu-Zhuan Sun and Li Duan

Chemical Physics, 2025, 595, 112720
DOI: 10.1016/j.chemphys.2025.112720

Adsorption properties of Ir-doped GaN monolayer for CO, C 2 H 2 , C 2 H 4 and CH 4 : a DFT study

ZengMing Qin, XuZhou Sun, ZeJun Xu, HaiBao Li and HongWei Ding

Molecular Physics, 2026, 124
DOI: 10.1080/00268976.2025.2548948

First-principles calculations of a direct Z-scheme AsP/SnSe2 heterojunction with high solar-to-hydrogen efficiency

Xiaoge Zheng, Lijun Luan, Xintong Lv, Siyu Han, Shixu Zhang and Li Duan

Micro and Nanostructures, 2025, 208, 208348
DOI: 10.1016/j.micrna.2025.208348

Structurally compatible InN/SiP vdW heterostructure with enhanced charge separation and stable H2O adsorption for efficient Z-scheme photocatalysis

Yee Hui Robin Chang, Keat Hoe Yeoh, Chanhyeok Kim, Masato Yoshiya, Wan Izhan Nawawi Wan Ismail, Boon Tong Goh, Junke Jiang, Moi Hua Tuh and Yuto Yamada

Surfaces and Interfaces, 2026, 86, 108728
DOI: 10.1016/j.surfin.2026.108728