Structural identification, electronic and optical properties of ZnSnO₃: First principle calculations

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• 作者：Huiyang Gou ; Faming Gao ; Jingwu Zhang
• 关键词：First-principles calculation ; Optical properties ; ZnSnO₃
• 刊名：Computational Materials Science
• 出版年：2010
• 出版时间：September 2010
• 年：2010
• 卷：49
• 期：3
• 页码：552-555
• 全文大小：333 K

文摘

First-principles calculations of the structural, electronic and optical properties of ZnSnO₃ were performed in the framework of density functional theory. The calculations indicate that the crystal structure of ZnSnO₃ at ground state is LiNbO₃ (LN)-type structure. The calculated band structure indicates that LN-type ZnSnO₃ has a direct band gap of 2.42 eV. The analysis of partial density of states reveals that ZnSnO₃ has a strong covalent feature. The dielectric function and refractive indices of ZnSnO₃ are also calculated.