The modulation of electronic properties and mechanism analysis of the surface functionalization of TH-BP

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.2025.109597

Xihao Peng , Ying Yang , Yan Li , Xucheng Liu

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引用次数: 0

Abstract

The novel two-dimensional material TH-BP possesses highly anisotropic carrier mobility and excellent visible light absorption range, showing potential applications in the fields of optoelectronics and photocatalysis. In this paper, the first-principles method was employed to theoretically predict the impact of hydrogenation and fluorination on the surface of TH-BP on its electronic structure, achieving the mutual transformation between the semiconductor band characteristics and metallic band characteristics of TH-BP. It was found that an increase in surface adsorption not only leads to an enhancement of the bandgap width of TH-BP but also enables the transition from indirect to direct bandgap at a H adsorption rate of 50 %. Concurrently, the effective mass of electrons was significantly reduced after functionalization, which is beneficial for improving mobility. Analysis has shown that the changes in electronic properties are caused by the transformation of originally sp² hybridized atoms to sp³ hybridized ones after the adsorption of H/F atoms, which results in the breaking of double bonds, the disappearance of π bonds, and the elimination of the energy bands contributed by π bonds, leading to changes in the band structure.

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TH-BP的电子性质调制及表面功能化机理分析

新型二维材料TH-BP具有高度各向异性载流子迁移率和优异的可见光吸收范围，在光电子和光催化领域具有潜在的应用前景。本文采用第一性原理方法，从理论上预测了TH-BP表面加氢和氟化对其电子结构的影响，实现了TH-BP半导体带特性和金属带特性之间的相互转化。结果表明，表面吸附量的增加不仅使TH-BP的带隙宽度增大，而且使TH-BP从间接带隙向直接带隙转变，H吸附率为50%。同时，功能化后电子的有效质量显著降低，有利于提高迁移率。分析表明，电子性质的变化是由于吸附H/F原子后，原sp2杂化原子转变为sp3杂化原子，导致双键断裂，π键消失，π键贡献的能带消除，导致能带结构发生变化。

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.