Stability, geometry, and electronic structure of an alternative I-III-VI2 material, CuScS2: A hybrid density functional theory analysis
Stability, geometry, and electronic structure of an alternative I-III-VI2 material, CuScS2: A hybrid density functional theory analysis
复制标题
DOI：
10.1063/1.3491179
复制
发表时间：
2010-09-27
影响因子：
4
通讯作者：
Watson, Graeme W.
中科院分区：
文献类型：
--
作者：
Scanlon, David O.;Watson, Graeme W.
Cu基I-III-VI 2材料由于其在太阳能电池应用中的实用性而受到广泛关注。绝大多数这些研究集中在材料与第IIIA族阳离子作为三价金属。在这项研究中，我们利用筛选的混合交换功能，HSE 06，调查CuScS 2在所有其他I-III-VI 2材料的晶体结构的稳定性，并发现它优先形成在自己独特的结构。分析了CuScS_2的电子结构和光学性质，并据此讨论了其半导体化能力。(C)2010年美国物理学会。[doi：10.1063/1.3491179]
Cu based I-III-VI2 materials have received much attention due to their utility in solar cell applications. The vast majority these studies have focused on materials with group IIIA cations as the trivalent metal. In this study we utilize the screened hybrid exchange functional, HSE06, to investigate the stability of CuScS2 in the crystal structures of all the other I-III-VI2 materials, and find that it preferentially forms in its own unique structure. We analyze the electronic structure and optical properties of CuScS2 and in light of this discuss its semiconducting ability. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3491179]