Enhanced photocatalytic water splitting with two-dimensional van der Waals heterostructures of BAs/WTeSe

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Mater. Adv., 2024, 5, 4366
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Design of a noble-metal-free direct Z-scheme photocatalyst for overall water splitting based on a SnC/SnSSe van der Waals heterostructure

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Electronic structure and interface contact of two-dimensional van der Waals boron phosphide/Ga2SSe heterostructures

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RSC Adv., 2022, 12, 19115
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Unveiling the layer-dependent electronic properties in transition-metal dichalcogenide heterostructures assisted by machine learning

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Nanoscale, 2022, 14, 2511
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Theoretical prediction of electronic properties and contact barriers in a metal/semiconductor NbS2/Janus MoSSe van der Waals heterostructure

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Nanoscale Adv., 2024, 6, 1193
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Theoretical prediction of the electronic structure, optical properties and contact characteristics of a type-I MoS2/MoGe2N4 heterostructure towards optoelectronic devices

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Electrocatalytic study of the hydrogen evolution reaction on MoS2/BP and MoSSe/BP in acidic media

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Nanoscale Adv., 2023, 5, 5332
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Recent progress on van der Waals heterojunctions applied in photocatalysis

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J. Mater. Chem. A, 2022, 10, 7604
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Understanding the thermodynamic, dynamic, bonding, and electrocatalytic properties of low-dimensional MgPSe3

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Dalton Trans., 2022, 51, 9689
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HfS2/GeSe heterostructure engineering for superior photocatalytic hydrogen generation: design, mechanism, and efficiency

Lijun He, Cheng Mi, Qijun Huang, Liyan Wang, Mi Yu, Yuhang Qin, Peixuan Yang, Kang Ma and Liang She

Catal. Sci. Technol., 2026, 16, 1311
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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
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Enhancing the photocatalytic hydrogen generation performance and strain regulation of the vertical GeI2/C2N van der Waals heterostructure: insights from first-principles study

Francis Opoku, Samuel Osei-Bonsu Oppong, Noah Kyame Asare-Donkor, Osei Akoto and Anthony Apeke Adimado

Energy Adv., 2022, 1, 146
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Electrostatic potential and optoelectronic characteristics of Janus MoSSe/MX2 (M = Mo, X = S, Se) vdW Heterostructures with strain engineering

Gonghe Du, Qianwen Yang, Xudong Hu, Shuangxiong Ma, Yani Ren, Yonggang Xu, Zhaoyu Ren, Qiyi Zhao and Lu Li

J. Nonlinear Optic. Phys. Mat., 2024, 33
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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
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Manipulation of Valley and Spin Properties in Two-Dimensional Janus WSiGeZ4 (Z = N, P, As) through Symmetry Control

Sajjan Sheoran, Ankita Phutela, Ruman Moulik and Saswata Bhattacharya

J. Phys. Chem. C, 2023, 127, 11396
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Defect engineered Janus MoXTe (X=S, Se) monolayers for hydrogen evolution reaction: A first principles study

Baonan Jia, Jiankang Peng, Huiyan Zhao, Jingming Gao, Jiaxiang Zhao, Jinbo Hao and Gang Liu

International Journal of Hydrogen Energy, 2024, 51, 897
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Interfacial Engineering of Z-Scheme-Based 2D/1D -WS2/TiO2 Heterostructures: Enhanced Hydrogen Evolution Reaction and Fabrication of Facile Photoelectrochemical Device

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ACS Appl. Energy Mater., 2025, 8, 5911
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Direct Z-scheme Janus Kagome van der Waals heterostructures for enhanced visible-light-driven photocatalytic water splitting

Muhammad Irshad khan, Syed Zafar Ilyas, Ather Hassan and Azeem Ghulam Nabi

International Journal of Hydrogen Energy, 2026, 200, 152905
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Oxynitride, Oxyfluoride, and Nitrofluoride Perovskites: Theoretical Evaluation of Photon Absorption Properties for Solar Water Splitting

Manjari Jain, Deepika Gill, Sanchi Monga and Saswata Bhattacharya

J. Phys. Chem. C, 2023, 127, 15620
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Improved Charge Storage Capacity of Supercapacitor Electrodes by Engineering Surfaces: The Case of Janus MXenes

Mandira Das and Subhradip Ghosh

J. Phys. Chem. C, 2024, 128, 1014
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Tunable optical properties of BAs/ZnO vdW heterostructure

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Unveiling the structural, dynamical, elastic, and electronic properties of cuboid silver tetrathiotungstate by means of ab initio calculations

Mounir Ould-Mohamed, Tarik Ouahrani, Alfonso Muñoz and Daniel Errandonea

J. Phys.: Condens. Matter, 2022, 34, 385701
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Tunable electronic and photoelectric properties of Janus group-III chalcogenide monolayers and based heterostructures

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Two-Dimensional GeC/MXY (M = Zr, Hf; X, Y = S, Se) Heterojunctions Used as Highly Efficient Overall Water-Splitting Photocatalysts

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Molecules, 2024, 29, 2793
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Tuning the intrinsic electric field of Janus-TMDs to realize high-performance β-Ga2O3 device based on β-Ga2O3/Janus-TMD heterostructures

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Materials Today Physics, 2021, 21, 100549
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Chemical Functionalization of 1H‐Mos2 for Programmed Modulation of Photoluminescence

Sasikumar Rahul, Niklas Herrmann, Sreetama Banerjee, Samuel Eyley, Gangamallaiah Velpula, Pieter‐Jan Wyndaele, Miriam C. Rodríguez González, Cesar Javier Lockhart de la Rosa, Wim Thielemans, Stefan De Gendt, Kunal S. Mali and Steven De Feyter

ChemistryEurope, 2025, 3
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One-step sputtering of MoSSe metastable phase as thin film and predicted thermodynamic stability by computational methods

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Sci Rep, 2024, 14
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A Z-scheme Al₂SSe/HfS₂ heterojunction with tunable photocatalytic and optoelectronic properties for high-efficiency solar-to-hydrogen conversion

Qilin Luo, Yongchao Liang, Jie Li, Wenqiang Li, Xiaoxiao Li and Jian Xiong

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2026, 735, 139502
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High-efficiency photocatalytic hydrogen production and wide-range strain in Z-type heterojunction GaN/PtS2 based on first-principles

Xiaoxiao Li, Yongchao Liang, Wenqiang Li, Jian Xiong, Qian Chen and Quan Xie

Molecular Catalysis, 2025, 572, 114769
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Recent developments in synthesis, properties, and applications of 2D Janus MoSSe and MoSe S(1-) alloys

Seetha Lakshmy, Brinti Mondal, Nandakumar Kalarikkal, Chandra Sekhar Rout and Brahmananda Chakraborty

Advanced Powder Materials, 2024, 3, 100204
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Recent progress on two-dimensional van der Waals heterostructures for photocatalytic water splitting: a selective review

Chang Zhang, Kai Ren, Sake Wang, Yi Luo, Wencheng Tang and Minglei Sun

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Advances in Atomically Dispersed Catalysts for Water Splitting

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Adv Funct Materials, 2025, 35
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Direct Z-scheme MS2/Si2PAs (M = Zr, Hf) heterostructures for efficient water splitting: A first-principles study

Ting Lv, Meng Ge, Yang Zeng, Degao Xu, Yipeng Zhao and Gang Ouyang

Applied Physics Letters, 2024, 124
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A direct Z-scheme Janus-MoSSe/BiVO4 heterostructure for photocatalytic water splitting: a first-principles study

Wenjun Chen, Jingkai Yang, Yan Zhu, Yinhe Zhang, Yuxuan Zhao, Yintang Wen and Bo Liang

J. Phys. D: Appl. Phys., 2022, 55, 305501
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Ab initio calculation of the effect of phosphorus substitution on MgAl2S4 monolayer for electrocatalytic and water-splitting applications

Tarik Ouahrani, David Dell’Angelo, Ali Esquembre Kučukalić, Reda M. Boufatah, Michael Badawi, Alfonso Muñoz and Daniel Errandonea

Journal of Physics and Chemistry of Solids, 2025, 207, 112880
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Electrochemical Pourbaix diagrams of monolayer MoSSe with different atomic ratios of chalcogens

Yan Li, Xiang-Chao Ma and Xi Huang

Acta Phys. Sin., 2023, 72, 046401
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Explore the photocatalytic and electronic properties of WSSe/g-GeC van der Waals heterostructures

Y. C. Jiang, L. H. Fan, S. Y. Lei, H. Zheng, H. Yu and N. Wan

Appl. Phys. A, 2022, 128
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Theoretical design of direct Z-scheme SnC/PtSe2 heterostructure with enhanced photocatalytic performance and tunable optoelectronic properties

Kanghao Liang, Jing Wang, Xing Wei, Yan Zhang, Yun Yang, Jian Liu, Ye Tian and Li Duan

Physica E: Low-dimensional Systems and Nanostructures, 2024, 155, 115825
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Direct Z-Scheme LiMXY/GaZ (M = Al, Ga, In; X = S, Se; Y = Se, Te; Z = P, As) van der Waals Heterostructures: Promising Photocatalysts with High Solar-to-Hydrogen Efficiency for Water Splitting

Nayereh Ghobadi, Samaneh Soleimani-Amiri and Somayeh Gholami Rudi

ACS Appl. Energy Mater., 2025, 8, 10234
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Promoting Overall Water Splitting in MoS2/BSe Heterostructures: Insights from Time-Domain Atomistic Dynamics

Subhash Kumar, Atish Ghosh and Pranab Sarkar

J. Phys. Chem. C, 2024, 128, 17361
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Unveiling the electronic properties of the Janus HfSSe monolayer and its partially oxygenated counterparts from ab initio calculations

A. Bouheddadj, A. Daouli, T. Ouahrani, R.M. Boufatah and M. Badawi

Materials Chemistry and Physics, 2022, 289, 126489
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PtSe2/SnS2 heterostructure as a direct Z-scheme photocatalyst for water decomposition

Jing Wang, Lijun Luan, Jingliang Chen, Yan Zhang, Xing Wei, Jibin Fan, Lei Ni, Chen Liu, Yun Yang, Jian Liu, Ye Tian, Xuqiang Wang and Li Duan

Materials Science in Semiconductor Processing, 2023, 155, 107225
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First-Principles Study on Direct Z-Scheme SnC/SnS2 Heterostructures for Photocatalytic Water Splitting

Sisi Zhou and Yuliang Mao

Chemistry, 2025, 7, 76
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Design and performance evaluation of HfS2/AlSe heterostructure for enhanced photocatalytic water splitting

Lijun He, Cheng Mi, Qijun Huang, Liyan Wang, Kang Ma, Liang She, Mi Yu, Yuhang Qin and Peixuan Yang

International Journal of Hydrogen Energy, 2025, 130, 262
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First-principles study of tunable exciton lifetime in ZrSSe/SnSSe heterostructures

Landong Xiao, Gencai Guo, Huiwen Luo, Mengyang Zhang, Manqi You, Siwei Luo and Jianxin Zhong

Applied Surface Science, 2025, 700, 163221
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Highly Enhanced Defects Driven Room Temperature Ferromagnetism in Mixed-phase MoS2-MoOxFilms

Preetam Singh, Santanu Ghosh, Manjari Jain, Aditya Singh, Rajendra Singh, Mohammad Balal, Sudipta Roy Barman, Ulrich Kentsch, Shengqiang Zhou, Saswata Bhattacharya and Pankaj Srivastava

J. Phys. Chem. C, 2023, 127, 16010
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PtS2/g-C3N4 van der Waals heterostructure: A direct Z-scheme photocatalyst with high optical absorption, solar-to-hydrogen efficiency and catalytic activity

Yan Zhang, Hui Qiao, Zheng-Hua Yan, Li Duan, Lei Ni and Ji-Bin Fan

International Journal of Hydrogen Energy, 2023, 48, 14659
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Z-scheme van der Waals heterostructure of BC6N/Blue-Phosphorene as a promising visible-light photocatalyst

Sreejani Karmakar and Sudipta Dutta

Computational and Theoretical Chemistry, 2025, 1250, 115276
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New Janus structure photocatalyst having widely tunable electronic and optical properties with strain engineering

Sri Kasi Matta, Ting Liao and Salvy P Russo

Journal of Materials Science & Technology, 2023, 155, 142
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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
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A Perspective on the state-of-the-art functionalized 2D materials

T. A. Duran, Y. O. Yayak, H. Aydin, F. M. Peeters and M. Yagmurcukardes

Journal of Applied Physics, 2023, 134
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Janus 2D III-VI monolayer XMM’X’ (M, M’=In, Ga and X, X’=Se, Te) and g-C2N vdW heterostructure as a promising Z-scheme water-splitting photocatalyst

Qianru Chang, Xiaoling Lv and Hongxia Wang

International Journal of Hydrogen Energy, 2026, 199, 152861
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Exploring the Ti2CO2–WSe2 Heterostructure as a Direct Z-Scheme Photocatalyst for Water Splitting: A Non-Adiabatic Study

Sanchari Sannigrahi, Atish Ghosh, Biswajit Ball and Pranab Sarkar

J. Phys. Chem. C, 2022, 126, 20852
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