The visual light transparency and bipolar conducting for Al1-xGaxCuS2 alloys

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

Materials Science in Semiconductor Processing Pub Date : 2025-08-20 DOI:10.1016/j.mssp.2025.109983

Yuhang Deng , Jiayuan Wang , Liu Yang , Shuaiwei Fan

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Abstract

Utilizing the special quasi-random structure (SQS) approach combining with the Heyd-Scuseria-Ernzerhof hybrid functional calculations, we systematically study the electronic and optical properties of AlCuS₂, GaCuS₂, and Al_1-xGa_xCuS₂ alloys. Our calculations reveal both AlCuS₂ and GaCuS₂ are direct wide gap semiconductors, and AlCuS₂ possesses superior visible light transparency. The volume for Al_1-xCu_xGaS₂ alloys follows Vegard's law. The Ga doping can significantly tune the electronic and optical properties. When the Ga composition reaches 25.0 %, Al_1-xCu_xGaS₂ alloys achieves the optimized electronic characteristics. For Al_0.75Ga_0.25CuS₂, the bandgap is 3.04 eV, the visible light transparency is higher than 80.0 %, and the average effective mass of electron (hole) is 0.21 (0.79) m₀. When carrier density reaches 10¹⁹ cm⁻³, the n (p)-type electrical conductivity for Al_0.75Ga_0.25CuS₂ can reach 2.5 × 10⁴ (2.9 × 10³) S/m, respectively. Such synergistic combination of high visible light transparency and excellent bipolar electrical conductivity make Al_1-xGa_xCuS₂ alloys be groundbreaking candidates in next-generation transparent electronics and optoelectronic devices.

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Al1-xGaxCuS2合金的可见光透明度和双极导电性

利用特殊的准随机结构（SQS）方法，结合Heyd-Scuseria-Ernzerhof混合泛函计算，系统地研究了AlCuS2、GaCuS2和Al1-xGaxCuS2合金的电子和光学性质。我们的计算表明，AlCuS2和GaCuS2都是直接宽间隙半导体，并且AlCuS2具有优越的可见光透明度。Al1-xCuxGaS2合金的体积遵循维加德定律。镓的掺杂可以显著地调整电子和光学性质。当Ga含量达到25.0%时，Al1-xCuxGaS2合金的电子性能达到最佳。Al0.75Ga0.25CuS2的带隙为3.04 eV，可见光透明度高于80.0%，电子（空穴）的平均有效质量为0.21 (0.79)m0。当载流子密度达到1019 cm−3时，Al0.75Ga0.25CuS2的n (p)型电导率可分别达到2.5 × 104 (2.9 × 103) S/m。这种高可见光透明度和优异双极导电性的协同结合，使Al1-xGaxCuS2合金成为下一代透明电子和光电子器件的开创性候选者。

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.