论文标题
三元COSP半导体的理论研究：光伏应用的候选者
Theoretical Study of Ternary CoSP Semiconductor: a Candidate for Photovoltaic Applications
论文作者
论文摘要
使用密度功能理论研究了黄铁矿型钴磷脂（COSP）的电子结构。计算出的带结构揭示了该化合物的非磁性半导体特征。电子结构通过电子带结构和状态的密度描述。在标准GGA中计算了1.14 eV的频带隙，该值通过混合功能增强。它将由CO-3D-T2G状态支配的价带的上部与仅由CO-3D-EG制成的传导带的下部分开，其中S-3P和P-3P均为co-3d-eg。根据Shockley-Queisser光转换效率，所获得的值适用于在太阳能电池中的应用。就有希望的FES2化合物之一而言，较大的COSP带隙的起源被解释了，并解决了化学键合特性。在发现几个相似之处的情况下建立了比较图片，表明COSP可能是对光伏的极大兴趣。
The electronic structure of pyrite-type cobalt phosphosulfide (CoSP) has been studied using density-functional theory. The calculated band structure reveals the non-magnetic semiconducting character of the compound. The electronic structure is described through the electronic band structure and the densities of states. A band gap of 1.14 eV has been computed within standard GGA, a value which is enhanced using hybrid functional. It separates the upper part of the valence band dominated by Co-3d-t2g states from the lower part of the conduction band made exclusively of Co-3d-eg , above of which lie S-3p and P-3p ones. The obtained values are suitable for applications in solar cells, according to Shockley-Queisser theory of light to electric conversion efficiency. The origin of the larger CoSP band gap, with respect to the one of the promising FeS2 compound, is explained and the chemical bonding properties are addressed. A comparative picture is established where several similarities have been found, suggesting that CoSP could be for a great practical interest in photovoltaics.
