N掺杂SnO2材料光电性质的第一性原理研究

采用全电势线性缀加平面波(full potential linearized augmented plane wave method,简记为FP-LAPW)方法,基于密度泛函理论第一性原理计算分析N掺杂SnO₂材料,研究了在N替代O原子和N替代Sn原子情况下的电子态密度、电荷密度分布以及光学性质.研究表明N掺杂替代Sn较之N掺杂替代O原子的带隙要宽,都宽于SnO₂的本征带隙,且两种情况下N分别处于负氧化态和正氧化态,其介电函数谱也与带隙对应发生蓝移,从理论上指出

First-principles study of optical and electronic properties of N-doped SnO2

Using first-principles full potential linearized augmented plane wave method (FP-LAPW), we present the isosurface of spin density, total density of states and optical properties of undoped SnO₂, substitutional N for O and substitutional N for Sn in SnO₂. The results show that the band gap in two kinds of N-doped SnO₂ is wider than that of SnO₂ eigenstate, and the imaginary part of the dielectric function makes a blue shift corresponding to the increasing band gaps. It points out the relationship between electronic structure and optical properties in theory.