The electronic and optical properties of monolayer Y2A2BB′ (A = S, Se, or Te, B, B′ = I, Br, Cl, or F; B ≠ B′) by first-principal calculation

IF 4.2 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Materials Science in Semiconductor Processing Pub Date : 2025-04-26 DOI:10.1016/j.mssp.2025.109603

Lu-Yue Liu, Jin-You Li, Dan-Ni Wang, Yu-Guo Liu, Jun-Qi Li, Man-Yi Duan

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引用次数: 0

Abstract

Monolayer Y₂Se₂BB′ (B, B′ = I, Br, Cl, or F; B ≠ B′) has attracted significant attention as a promising optoelectronic material for photodetection and photocatalysis. However, other elements in the same family as Se, such as S and Te, which share similar chemical properties, have been less explored. In this study, we systematically investigated the electronic and optical properties of monolayer Y₂A₂BB′ (A = S, Se, or Te; B, B′ = I, Br, Cl, or F; B ≠ B′), and the trends of various properties under biaxial strain. The band gap of Y₂A₂BB′ varies is near the visible light spectrum, indicating its potential for application in the visible light region. All Y₂A₂BB′ compounds exhibit a high absorption coefficient in the ultraviolet range, while Y₂Te₂BB′ shows excellent performance in the visible light region, with an absorption coefficient reaching 3 × 10⁵ cm⁻¹. By applying strains, we achieved a broad absorption range and successfully enabled Y₂Te₂BrCl to span the redox potential of water, facilitating efficient water decomposition. Our calculations provide valuable insights into the properties of Y₂A₂BB′, supporting their potential use in optoelectronic devices.

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单层Y2A2BB ' （A = S, Se, or Te， B, B ' = I, Br, Cl, or F）的电子和光学性质；B≠B '

单层Y2Se2BB ' (B, B ' = I, Br, Cl, or F；B≠B′)作为一种很有前途的光电子材料，在光探测和光催化领域备受关注。然而，与Se同族的其他元素，如S和Te，具有相似的化学性质，却很少被探索。在这项研究中，我们系统地研究了单层Y2A2BB ' (A = S, Se, or Te；B, B ' = I, Br, Cl，或F；B≠B′)，以及双轴应变下各性能的变化趋势。Y2A2BB '的带隙变化在可见光光谱附近，表明其在可见光区域的应用潜力。Y2A2BB’在紫外波段具有较高的吸收系数，而Y2Te2BB’在可见光波段具有优异的吸收系数，达到3 × 105 cm−1。通过施加菌株，我们实现了广泛的吸收范围，并成功地使Y2Te2BrCl跨越水的氧化还原电位，促进了水的有效分解。我们的计算为Y2A2BB '的特性提供了有价值的见解，支持了它们在光电器件中的潜在应用。

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

Materials Science in Semiconductor Processing 工程技术-材料科学：综合

CiteScore

8.00

自引率

4.90%

发文量

780

审稿时长

42 days

期刊介绍： Materials Science in Semiconductor Processing provides a unique forum for the discussion of novel processing, applications and theoretical studies of functional materials and devices for (opto)electronics, sensors, detectors, biotechnology and green energy. Each issue will aim to provide a snapshot of current insights, new achievements, breakthroughs and future trends in such diverse fields as microelectronics, energy conversion and storage, communications, biotechnology, (photo)catalysis, nano- and thin-film technology, hybrid and composite materials, chemical processing, vapor-phase deposition, device fabrication, and modelling, which are the backbone of advanced semiconductor processing and applications. Coverage will include: advanced lithography for submicron devices; etching and related topics; ion implantation; damage evolution and related issues; plasma and thermal CVD; rapid thermal processing; advanced metallization and interconnect schemes; thin dielectric layers, oxidation; sol-gel processing; chemical bath and (electro)chemical deposition; compound semiconductor processing; new non-oxide materials and their applications; (macro)molecular and hybrid materials; molecular dynamics, ab-initio methods, Monte Carlo, etc.; new materials and processes for discrete and integrated circuits; magnetic materials and spintronics; heterostructures and quantum devices; engineering of the electrical and optical properties of semiconductors; crystal growth mechanisms; reliability, defect density, intrinsic impurities and defects.