Electronic Structures of Antimony Oxides

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• 作者：Jeremy P. Allen ; John J. Carey ; Aron Walsh ; David O. Scanlon ; Graeme W. Watson
• 刊名：The Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：July 18, 2013
• 年：2013
• 卷：117
• 期：28
• 页码：14759-14769
• 全文大小：529K
• 年卷期：v.117,no.28(July 18, 2013)
• ISSN：1932-7455

文摘

This study details density functional theory calculations on all the polymorphs of the binary oxides of antimony (Sb₂O₃, Sb₂O₄, and Sb₂O₅) to assess the electronic structures and differences in bonding between Sb^III and Sb^V ions with oxygen. The results show that lone-pair formation is via a similar mechanism to other main group elements which exhibit an oxidation state of two less than the group valence, through direct interaction of Sb 5s and O 2p states, with the antibonding interaction stabilized by Sb 5p states. Furthermore, structural distortion of the Sb site directly affects the strength of the resulting lone pair. In addition to the analysis of the density of states and charge density, band structures and optical absorption spectra are also detailed. The results indicate that all materials are indirect band gap materials, with the exception of the 尾-polymorphs of Sb₂O₃ and Sb₂O₄. In addition, the fundamental and optical band gaps of the materials are found to decrease from Sb₂O₃ to Sb₂O₄ to Sb₂O₅. Calculated band-edge effective masses suggest that 尾-Sb₂O₃ may exhibit reasonable p-type properties. Furthermore, 尾-Sb₂O₃, 纬-Sb₂O₃, and Sb₂O₅ possess low electron effective masses which are conducive with strong n-type conduction.