Analysis of ternary K3Cu3As2 compound for photovoltaic applications using density functional theory

Mbilo Mwende; Musembi Robinson

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Analysis of ternary K3Cu3As2 compound for photovoltaic applications using density functional theory

机译：Analysis of ternary K3Cu3As2 compound for photovoltaic applications using density functional theory

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Ternary semiconductor materials are attractive compounds for optoelectronic and photovoltaic applications due to their valuable properties. A key challenge in photovoltaics is to develop alternative materials with good incident photon power conversion efficiency to be used as a successor of the first and second-generation solar cell materials. In this paper, the density functional theory calculations have been performed to investigate the structural, electronic, elastic, mechanical, and optical properties of the K3Cu3As2 ternary compound for potential photovoltaic applications. At absolute zero temperature and pressure, the compound was found to exhibit good structural and mechanical stability. The possibility of synthesizing and applicability was affirmed by the ductile and ionic behaviors. The compound was found to be semiconducting with indirect bandgaps of 1.299 eV, 1.217 eV, and 1.156 eV for generalized gradient approximation with the Perdew-Burke-Ernzerhof (PBE, PBEsol) functional and local density approximation respectively. The calculated optical properties showed that the K3Cu3As2 compound is a good ultraviolet-visible (UV-Vis) spectrum absorber, hence its suitability for photovoltaic applications.

机译：三元半导体材料是有吸引力的化合物在光电、太阳能光伏应用程序由于其有价值的属性。光伏发电的关键挑战是发展替代材料具有良好的入射光子用作功率转换效率第一和第二代的接班人太阳能电池材料。功能理论计算进行调查的结构,电子、弹性、机械和光学的属性K3Cu3As2三元化合物光伏的应用潜力。零的温度和压强下,化合物具有良好的结构和机械稳定。适用性被韧性和肯定离子的行为。1.299与间接带隙半导体电动汽车,为广义1.217 eV和1.156 eV梯度的近似PBEsol Perdew-Burke-Ernzerhof (PBE)功能分别和地方密度近似。光学特性表明,计算K3Cu3As2复合是一个很好的紫外-可见(紫外光谱吸收,因此其适用性光伏应用。

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来源
《Journal of the Korean Ceramic Society》 |2023年第2期|252-260|共9页
作者
Mbilo Mwende; Musembi Robinson;
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作者单位

Univ Nairobi;

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原文格式 PDF
正文语种英语
中图分类硅酸盐工业;
关键词
Optical properties; Photoelectric properties; Band gapElastic propertiesStructural stabilityPHOTOVOLTAICcompoundsdensity functional theoryTernaryabsolute zero;

Analysis of ternary K3Cu3As2 compound for photovoltaic applications using density functional theory

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