n型掺杂BaSnO_3的电子结构和光学性能的第一性原理研究

First-Principles Calculations of Electronic Structure and Optical Properties of n-type Doped BaSnO_3

基于密度泛函理论,从头计算了La以及Nb掺杂BaSnO3的稳定性、电子结构和光学性质。结果表明La以及Nb掺杂BaSnO3体系结构稳定,均为n型导电材料,在可见光区透过率大于80%,且La以及Nb掺杂BaSnO3明显改善了体系的导电性。计算结果为实验制备n型BaSnO3基透明导电材料提供了理论指导。

Based on density functional theory calculations, the stability, the electronic structure and optical properties of La and Nb doped BaSnO3 were investigated. The calculated results reveal that due to the electron doping, the Fermi level shifts into conduction bands and the system shows n-type degenerate semiconductor features. At the same time, the density of states （DOS） of the two systems shift towards low energies and the optical band gaps are broadened. The optical transmittance is higher than 80% in the visible range for La and Nb doped BaSnO3 systems