National Natural Science Foundation of ChinaNational Natural Science Foundation of China [11747090]; key Project of Department of Education of Guangdong Province [2016GCZX008]
机构署名：
本校为通讯机构
院系归属：
材料科学与工程学院
摘要：
First-principles calculation based on density functional theory (DFT) were employed to theoretically study the influence of partially replacing Sn4+ by Mg2+ on the electronic structure and optical properties of SnO2. The calculation results revealed that the Femi level shifted into the valence band, thereby indicating a p-type conductivity character. The energy band gap for SnO2 was found to be narrowed due to Mg2+ doping. Considering that the energy level for Mg 3s orbitals is comparable to that of O 2p orbitals, the localization behavior in the SnO2 valence band was modified. The imaginary p...
