First-principles study of structural, electronic, and optical properties of ZnSnO3

Wang H; Huang HT; Wang BA

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First-principles study of structural, electronic, and optical properties of ZnSnO3

机译：First-principles study of structural, electronic, and optical properties of ZnSnO3

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摘要

The structural, electronic, and optical properties of ZnSnO3 were investigated using density functional theory within the generalized gradient approximation. The structure parameters obtained agree well with the experimental results. The electronic structures indicate that ZnSnO3 is a semiconductor with a direct band gap of 1.0 eV. The calculated optical spectra can be assigned to contributions of the interband transitions from valence band O 2p levels to conduction band Sn 5s levels or higher conduction band Zn 3d levels in the low-energy region, and from O 2p to Sn 5p or Zn 4p conduction band in the high-energy region.

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来源
《Solid State Communications》 |2009年第42期|1849-1852|共4页
作者
Wang H; Huang HT; Wang BA;
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作者单位

Hong Kong Polytech Univ, Dept Appl Phys, Hong Kong, Hong Kong, Peoples R China.;

Sun Yat Sen Univ, Sch Phys & Engn, Guangzhou 510275, Guangdong, Peoples R China.;

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原文格式 PDF
正文语种英语
中图分类固体物理学;
关键词
Ferroelectrics; Electronic band structure; Optical properties;

First-principles study of structural, electronic, and optical properties of ZnSnO3

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