First-principles study of novel non-toxic trigonal KGeX3 (X=Br, I) perovskites: A potential for optoelectronic applications

IF 4.2 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Materials Science in Semiconductor Processing Pub Date : 2024-11-13 DOI:10.1016/j.mssp.2024.109114

Abu Sadat Md. Sayem Rahman , Kazi Md Shorowordi

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Abstract

In this study, structural, mechanical, electronic and optical properties of non-toxic inorganic trigonal-KGeX₃ (X = Br, I) perovskites are investigated by first-principles method. The trigonal-KGeX₃ (X = Br, I) perovskites are found to be thermodynamically and mechanically stable. Both trigonal perovskites, KGeBr₃ and KGeI₃ are direct band gap semiconductors with band gaps of 2.46 eV and 1.45 eV respectively. KGeBr₃ is well-suited for optoelectronic devices that operate in the ultraviolet (UV) range, while KGeI₃ is very promising as a solar absorber layer in perovskite solar cells. The KGeI₃ is found to be ductile and provides good optical absorbance in visible region. The findings presented in this article align well with the previous literature published on similar crystal structures. This study suggests that trigonal non-toxic K-based inorganic perovskites can be very good candidates for optoelectronic applications.

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新型无毒三方 KGeX3 (X=Br, I) 包晶石的第一性原理研究：光电应用的潜力

本研究采用第一原理方法研究了无毒无机三方-KGeX3（X = Br，I）包晶石的结构、机械、电子和光学特性。研究发现，三方-KGeX3（X = Br，I）包晶石具有热力学和机械稳定性。KGeBr3 和 KGeI3 这两种三方包晶都是直接带隙半导体，带隙分别为 2.46 eV 和 1.45 eV。KGeBr3 非常适合用于在紫外线（UV）范围内工作的光电设备，而 KGeI3 作为包晶太阳能电池的太阳能吸收层则大有可为。研究发现，KGeI3 具有延展性，在可见光区域具有良好的光学吸收性。本文的研究结果与之前发表的有关类似晶体结构的文献十分吻合。这项研究表明，三方无毒 K 基无机包晶可以很好地应用于光电领域。

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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.