发光基质材料BaMoO4电子结构和光学性质的第一性原理研究

The Electronic Structure and Optic Properties Investigation of Hostluminescencet Material BaMoO4 from the First-Principles

基于第一性原理密度泛函理论计算,研究了发光基质材料 BaMoO4的结构、电子和光学性质.电子结构计算显示BaMoO4是一个宽带隙半导体,光学吸收谱显示在近紫外区存在一个 2 73 nm 的强吸收峰,其紫外响应特性满足现代 LED制作工艺的需求.BaMoO4光学响应的物理根源来自于 MoO4基团中的 O 原子的p 轨道到Mo原子d 轨道的激发.

The geometry,electronic structure and optic property have been studied based on the ab-initio calculations in the framework of density functional theory.The electronic structure shows that BaMoO4 is a semiconductor with a wider band gap,and optics absorption spectrum has a stronger peak at 273 nm around ultraviolet region.The optics response to ultraviolet light obeys the demand of modern LED fabrication.The physical mechanism of unique optical response in BaMoO4 material is the excitation from the p orbital of O atom to d orbital of Mo atom in MoO4 group.