P-GaX(X=S, Se)-P Hetero-Tri-Layer Structures: Novel materials for enhanced performance in electronics and water splitting: A DFT study

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

Materials Science in Semiconductor Processing Pub Date : 2025-05-06 DOI:10.1016/j.mssp.2025.109651

Arshad Ali , Laiba Ihsan , Abdullah M.S. Alhuthali , Muhammad Fayaz , Sher Ali , Qaisar Alam

引用次数: 0

Abstract

This study explores the fabrication of van der Waals-layered composites, focusing on P-GaX(X = S, Se)-P hetero-tri-layer structures. Using computational methods three stable configurations were identified and confirmed as semiconductors via phonon and AIMD simulations. Optical analysis revealed absorption maxima within the visible spectrum, with the BlueP monolayer influencing conductivity and optical response. The layer packing type had minimal impact on absorption coefficients, highlighting potential for optoelectronics. Charge transfer from P to GaX layers was observed, and the P-GaSe-P structure showed promise for water splitting due to favorable reduction potentials. These findings advance the development of customizable 2D materials for enhanced electronic and optoelectronic applications.

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P-GaX(X=S, Se)-P异质三层结构：增强电子和水分解性能的新材料：DFT研究

本研究探索了范德华层复合材料的制备，重点是P-GaX(X = S, Se)-P异质三层结构。利用计算方法，通过声子和AIMD模拟，确定了三种稳定构型为半导体。光学分析显示，在可见光谱内吸收最大，而BlueP单层影响电导率和光响应。层填料类型对吸收系数的影响最小，突出了光电子学的潜力。从P层到GaX层的电荷转移被观察到，由于有利的还原电位，P- gas -P结构显示出水分裂的希望。这些发现推动了可定制2D材料的发展，用于增强电子和光电子应用。

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.