Effect of Cu and Non-metal Double Acceptor Impurity Level Cooperative Action on Optical Properties of Anatase TiO2

Abstract

Abstract: With first-principles plane-wave ultrasoft pseudopotential method based on density functional theory (DFT), we studied acceptor level characreristics of anatase titanium dioxide doped and co-doped with 3d metal impurities Cu and non-metallic impurities C, N and F.It shows that Cu-N co-doping system and Cu, N single-doped system are better for visible light.Cu-N co-doping system, compared with Cu, N single-doped system, has a smaller band gap and greater density distribution on shallow acceptor level.It also shows that Cu-N co-doping system has highest absorption and reflectivity.Therefore, this system is the best for visible light.Cu and N acceptor level cooperative action results in the best visible light effect.

Key words: density functional theory, first-principles, acceptor level, optical properties

CLC Number:

O482.3

CHEN Xiaoyu, FENG Qing, ZHOU Qing. Effect of Cu and Non-metal Double Acceptor Impurity Level Cooperative Action on Optical Properties of Anatase TiO₂[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2017, 34(1): 99-108.

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Effect of Cu and Non-metal Double Acceptor Impurity Level Cooperative Action on Optical Properties of Anatase TiO₂

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