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Electronic Structures and Transport Properties of n‑Type-Doped Indium Oxides

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journal contribution
posted on 05.03.2015, 00:00 by Zhangxian Chen, Liang Huang, Qingfan Zhang, Yongjie Xi, Ran Li, Wanchao Li, Guoqin Xu, Hansong Cheng
The electrical and optical properties of transparent conducting oxides (TCOs) are of essential importance for optoelectronics. Electronic structures are keys to understanding these properties. In this work, the geometrical and electronic structures of body-centered-cubic In2O3 n-type-doped by group 14 and fifth-period main-group elements (Sb, Te, and I) were investigated systematically. The calculated electronic structures reveal a good hybridization between the O 2p states and the s states of Si, Ge, and Sn, resulting in superior electronic properties, such as a free-electron-like band feature, a large bandwidth (>2 eV), a low effective mass (m* = 0.2m0) and a high electron group velocity (≥8.35 × 105 m/s). The charge localization on the dopants leads to inferior electronic properties of In2O3 doped with other dopants. The calculated defect formation energies indicate that the formation of both neutral and 1+ charge-state Sn is spontaneous in indium oxide.