MoS2/hBNC/MoSSe vdW三层异质结水分裂析氢能力的第一线原理探索

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures Pub Date : 2025-02-24 DOI:10.1016/j.physe.2025.116221

Lei Tian , Jiahuan Hu , Chengyu He , Zhenyi Jiang

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引用次数: 0

摘要

构建了具有两种构型的三层MoS2/hBNC/MoSSe异质结，探讨了其电子和光催化性能。该异质结构的直接带隙为1.14 eV，表现为ii型带向，分别在MoS2和MoSSe层中存在CBM和VBM。其还原过电位（χH2 = 2.67 eV）提高，可见光吸收增强。吉布斯自由能计算表明HER可以在光照下自发发生。因此，MoS2/hBNC/MoSSe表现出较强的水分解光催化性能，三层异质结显著提高了其整体水分解效率。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

First-principles exploration of hydrogen evolution ability in MoS2/hBNC/MoSSe vdW trilayer heterojunction for water splitting

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First-principles exploration of hydrogen evolution ability in MoS2/hBNC/MoSSe vdW trilayer heterojunction for water splitting

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.

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来源期刊

Physica E-low-dimensional Systems & Nanostructures 物理-纳米科技

CiteScore

7.30

自引率

6.10%

发文量

356

审稿时长

65 days

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