Tetragonal gallium phosphide monolayer: A promising anode material for sodium-ion batteries

IF 4.6 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Materials Science in Semiconductor Processing Pub Date : 2025-08-22 DOI:10.1016/j.mssp.2025.109968

Nguyen Xuan Sang , Ismail Shahid , K.D. Pham

引用次数: 0

Abstract

In this study, we systematically investigate the crystal structure, electronic properties, and mechanical behavior of the tetragonal GaP monolayer. Furthermore, we examine the adsorption characteristics of Na atoms on the GaP monolayer and evaluate its practical viability as an anode material for sodium-ion batteries. Our findings reveal that the tetragonal GaP monolayer exhibits metallic characteristics and possesses remarkable mechanical flexibility. Notably, it demonstrates anisotropic mechanical responses and a low Na-ion diffusion energy barrier of 0.23 eV. Additionally, the GaP monolayer shows a high theoretical storage capacity of 798.46 mAh/g along with a moderate working voltage, making it a promising candidate for Na-ion battery applications.

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四方磷化镓单层：一种很有前途的钠离子电池负极材料

在这项研究中，我们系统地研究了四边形GaP单层的晶体结构、电子特性和力学行为。此外，我们研究了Na原子在GaP单层上的吸附特性，并评估了其作为钠离子电池负极材料的实际可行性。我们的研究结果表明，四边形GaP单层具有金属特性，并具有显著的机械柔韧性。值得注意的是，它表现出各向异性的力学响应和0.23 eV的低na离子扩散能垒。此外，GaP单层具有798.46 mAh/g的高理论存储容量和中等的工作电压，使其成为钠离子电池应用的有希望的候选材料。

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.