Study on the photoelectric and electromagnetic properties of nonmetal elements X(X=B, C, N) doping bilayer CdS

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

Materials Science in Semiconductor Processing Pub Date : 2024-11-27 DOI:10.1016/j.mssp.2024.109167

Junqing Wen , Mengqian Shi , Guoxiang Chen , Si Li

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引用次数: 0

Abstract

In this paper, the electronic, magnetic and optical properties of nonmetal elements doping BL-CdS systems are calculated by DFT + U. The stable structures of nonmetal elements doping BL-CdS are obtained by calculating E_f. The analysis of electronic structures indicates that BL-CdS is semiconductor with direct band gap 2.56eV. The 2B@2S and 2C@2S systems exhibit semiconductor characteristics. B@S, C@S, N@S and 2N@2S systems present magnetic semiconductor properties and magnetism mainly comes from the spin polarization of impurity atoms. Cd atoms lose electrons, S and impurity atoms get electrons. With increase in the number of impurity atoms, number of electrons obtained is gradually increasing. The work function of BL-CdS is 6.26eV. B@S and 2C@2S have the smaller work function, indicating that two systems have higher electron mobility. The calculation of optical properties shows that BL-CdS has good photoelectric properties in visible light and the doping systems have better photoelectric properties in ultraviolet region or infrared region. ML-CdS, BL-CdS, 2B@2S systems show high performance of photocatalytic water splitting. The research results provide ideas for nano-spintronic devices and photodetectors.

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非金属元素 X（X=B、C、N）掺杂双层 CdS 的光电和电磁特性研究

本文采用 DFT + U 方法计算了掺杂非金属元素的 BL-CdS 系统的电子、磁学和光学性质，并通过计算 Ef 得到了掺杂非金属元素的 BL-CdS 的稳定结构。电子结构分析表明，BL-CdS 是直接带隙为 2.56eV 的半导体。2B@2S 和 2C@2S 系统表现出半导体特性。B@S、C@S、N@S 和 2N@2S 系统具有磁性半导体特性，磁性主要来自杂质原子的自旋极化。镉原子失去电子，S 原子和杂质原子得到电子。随着杂质原子数目的增加，得到的电子数目也逐渐增加。BL-CdS 的功函数为 6.26eV。B@S 和 2C@2S 的功函数较小，表明这两个体系具有较高的电子迁移率。光学性质的计算表明，BL-CdS 在可见光下具有良好的光电性质，而掺杂体系在紫外区或红外区具有更好的光电性质。ML-CdS、BL-CdS、2B@2S 体系具有较高的光催化水分离性能。这些研究成果为纳米自旋电子器件和光电探测器提供了思路。

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.