Janus XMPYS (X=Se, Te; M=Mo, W; YAl, Ga) monolayers with enhanced spintronic properties and boosted solar-to-hydrogen efficiency for photocatalytic water splitting

IF 8.3 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy Pub Date : 2024-05-30 DOI:10.1016/j.ijhydene.2024.05.384

Samaneh Soleimani-Amiri , Nayereh Ghobadi , Somayeh Gholami Rudi

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Abstract

In this article, we investigate the potential feasibility of new Janus XMPYS (X = Se, Te; M = Mo, W; YAl, Ga) monolayers using first-principles calculations. All eight studied monolayers are shown to be direct semiconductors with moderate bandgaps ranging from 1.30 eV to 1.47 eV. The asymmetric structure of Janus XMPYS together with the presence of heavy transition metals (M = Mo, W) results in the considerable valley and Rashba spin-splittings desirable for valleytronic and spintronic applications. It is also shown that strain can be used to modulate the spin-related properties of the proposed structures. Among XMPYS monolayers, the four with X = Se meet the band alignment requisite for overall water splitting. Moreover, these monolayers are predicted to have excellent solar-to-hydrogen efficiency of 25.61%–28.08%. Excitingly, it is found that by applying tensile strain an impressive efficiency of 39% can be achieved in SeWPAlS and SeWPGaS monolayers.

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Janus XMPYS（X=Se、Te；M=Mo、W；Y[dbnd]Al、Ga）单层具有增强的自旋电子特性和更高的太阳能转化为氢气的效率，可用于光催化水分离

在本文中，我们利用第一原理计算研究了新的 Janus XMPYS（X = Se、Te；M = Mo、W；YAl、Ga）单层的潜在可行性。研究表明，所有八种单层都是直接半导体，具有介于 1.30 eV 至 1.47 eV 之间的中等带隙。Janus XMPYS 的不对称结构以及重过渡金属（M = Mo、W）的存在，使其具有相当大的山谷和拉什巴自旋分裂，是山谷电子和自旋电子应用的理想选择。研究还表明，应变可用于调节拟议结构的自旋相关特性。在 XMPYS 单层中，X = Se 的四个单层符合整体水分裂所需的带排列。此外，根据预测，这些单层具有 25.61%-28.08% 的出色太阳能转化为氢气的效率。令人兴奋的是，研究发现，通过施加拉伸应变，SeWPAlS 和 SeWPGaS 单层的效率可达到令人印象深刻的 39%。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

International Journal of Hydrogen Energy 工程技术-环境科学

CiteScore

13.50

自引率

25.00%

发文量

3502

审稿时长

60 days

期刊介绍： The objective of the International Journal of Hydrogen Energy is to facilitate the exchange of new ideas, technological advancements, and research findings in the field of Hydrogen Energy among scientists and engineers worldwide. This journal showcases original research, both analytical and experimental, covering various aspects of Hydrogen Energy. These include production, storage, transmission, utilization, enabling technologies, environmental impact, economic considerations, and global perspectives on hydrogen and its carriers such as NH3, CH4, alcohols, etc. The utilization aspect encompasses various methods such as thermochemical (combustion), photochemical, electrochemical (fuel cells), and nuclear conversion of hydrogen, hydrogen isotopes, and hydrogen carriers into thermal, mechanical, and electrical energies. The applications of these energies can be found in transportation (including aerospace), industrial, commercial, and residential sectors.