{"title":"First-principles exploration of hydrogen evolution ability in MoS2/hBNC/MoSSe vdW trilayer heterojunction for water splitting","authors":"Lei Tian , Jiahuan Hu , Chengyu He , Zhenyi Jiang","doi":"10.1016/j.physe.2025.116221","DOIUrl":null,"url":null,"abstract":"<div><div>A trilayer MoS<sub>2</sub>/hBNC/MoSSe heterojunction with two configurations is constructed to explore its electronic and photocatalytic properties. The heterostructure has a direct band gap of 1.14 eV and exhibits a type-II band alignment, with the CBM and VBM in the MoS<sub>2</sub> and MoSSe layers, respectively. It shows a higher reduction overpotential (χH<sub>2</sub> = 2.67 eV) and enhanced visible light absorption. Gibbs free energy calculations suggest that HER can occur spontaneously under light. Therefore, MoS<sub>2</sub>/hBNC/MoSSe demonstrates strong photocatalytic performance for water decomposition, with the trilayer heterojunction significantly boosting its efficiency in overall water splitting.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"170 ","pages":"Article 116221"},"PeriodicalIF":2.9000,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physica E-low-dimensional Systems & Nanostructures","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1386947725000463","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"NANOSCIENCE & NANOTECHNOLOGY","Score":null,"Total":0}
引用次数: 0
Abstract
A trilayer MoS2/hBNC/MoSSe heterojunction with two configurations is constructed to explore its electronic and photocatalytic properties. The heterostructure has a direct band gap of 1.14 eV and exhibits a type-II band alignment, with the CBM and VBM in the MoS2 and MoSSe layers, respectively. It shows a higher reduction overpotential (χH2 = 2.67 eV) and enhanced visible light absorption. Gibbs free energy calculations suggest that HER can occur spontaneously under light. Therefore, MoS2/hBNC/MoSSe demonstrates strong photocatalytic performance for water decomposition, with the trilayer heterojunction significantly boosting its efficiency in overall water splitting.
期刊介绍：
Physica E: Low-dimensional systems and nanostructures contains papers and invited review articles on the fundamental and applied aspects of physics in low-dimensional electron systems, in semiconductor heterostructures, oxide interfaces, quantum wells and superlattices, quantum wires and dots, novel quantum states of matter such as topological insulators, and Weyl semimetals.
Both theoretical and experimental contributions are invited. Topics suitable for publication in this journal include spin related phenomena, optical and transport properties, many-body effects, integer and fractional quantum Hall effects, quantum spin Hall effect, single electron effects and devices, Majorana fermions, and other novel phenomena.
Keywords:
• topological insulators/superconductors, majorana fermions, Wyel semimetals;
• quantum and neuromorphic computing/quantum information physics and devices based on low dimensional systems;
• layered superconductivity, low dimensional systems with superconducting proximity effect;
• 2D materials such as transition metal dichalcogenides;
• oxide heterostructures including ZnO, SrTiO3 etc;
• carbon nanostructures (graphene, carbon nanotubes, diamond NV center, etc.)
• quantum wells and superlattices;
• quantum Hall effect, quantum spin Hall effect, quantum anomalous Hall effect;
• optical- and phonons-related phenomena;
• magnetic-semiconductor structures;
• charge/spin-, magnon-, skyrmion-, Cooper pair- and majorana fermion- transport and tunneling;
• ultra-fast nonlinear optical phenomena;
• novel devices and applications (such as high performance sensor, solar cell, etc);
• novel growth and fabrication techniques for nanostructures
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