论文标题
映射状态密度与紫外线可见光吸收光谱之间的映射机制
Mapping mechanism between density of states and ultraviolet-visible light absorption spectra
论文作者
论文摘要
本文通过使用Ab stargection构建了从状态密度（DOS）到UV-VIS光谱的映射关系。以Bioio3半导体光催化剂为例，还进行了实验验证。材料的光学响应考虑了所有可能的过渡的叠加益处。直接使用价带最大值（VBM）和传导带最小值（CBM）之间的差异将导致低估能量带隙。本文提供了将密度功能理论（DFT）数据与实验现象联系起来的新想法。
This paper constructs the mapping relation from density of states (DOS) to UV-vis spectra by using an ab initio perspective. Taking BiOIO3 semiconductor photocatalyst as an example, the experimental verification was also carried out. The optical response of the material considers the superposition benefits of all possible transitions. Directly using the difference between valence band maximum (VBM) and conduction band minimum (CBM) will lead to an underestimate of the energy band gap. This paper provides a new idea of linking the density functional theory (DFT) data with experiment phenomenon.
