First-principle study on the electronic and optical properties of Mn-doped SnO2 |
| |
Authors: | Yao LuPei-Ji Wang Chang-Wen ZhangXian-Yang Feng Lei JiangGuo-Lian Zhang |
| |
Affiliation: | School of Physics, University of Jinan, Jinan 250022, People''s Republic of China |
| |
Abstract: | Using the full-potential linearized augmented plane wave method (FP-LAPW), we have investigated the electronic and optical properties of Sn1−xMnxO2 (x=0, 0.0625, 0.125, 0.1875, 0.25). The doped Mn results in reduction of the band gap, which can be attributed to a series of impurity bands at the bottom of the conduction band caused by the strong hybridization between Mn 3d and O 2p. The results also show that the Mn-doped systems tend to convert into p-type semiconductor with direct band gaps. With the increase of Mn concentration, both the imaginary part of dielectric function and the absorption spectrum show red-shift corresponding to the change of band gaps. |
| |
Keywords: | First-principle calculation Electronic structure Optical property |
本文献已被 ScienceDirect 等数据库收录! |
|