Electronic and Optical Structure of Wurtzite CuInS2

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• 作者：Stanko Tomi膰 ; Leonardo Bernasconi ; Barry G. Searle ; Nicholas M. Harrison
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：July 3, 2014
• 年：2014
• 卷：118
• 期：26
• 页码：14478-14484
• 全文大小：350K
• ISSN：1932-7455

文摘

We present a theoretical study of the electronic structure of the wurtzite CuInS₂ material. To address reliably some material properties of this new phase we use hybrid density functional theory. Among possible wurtzite polymorphs, we have determined the most stable phase on the basis of total energy minimization. The minimum energy structure exhibits a semiconducting ground state with a band gap of 1.3 eV in excellent agreement with experimental data. We use time-dependent density functional theory to compare the optical response of the chalcopyrite and wurtzite phases and to identify the nature of the optically active transitions in the vicinity of the absorption edge. Our analysis indicates that the wurtzite CuInS₂ structure is a suitable material for photovoltaic applications.