Density functional study of X monodoped and codoped (X=C, N, S, F) anatase TiO2

2013/11/30 by Pengyu Dong, Dong, Pengyu, Huanhuan Pei +5
Engineering · Materials Science · #Catalytic Processes in Materials Science #FOS: Physical sciences #Gas Sensing Nanomaterials and Sensors #Materials Science (cond-mat.mtrl-sci) #Semiconductor materials and devices

paper · pdf · doi:10.48550/arxiv.1312.0110

openalex publication_date 2013/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

Using density-functional theory calculations within the generalized gradient corrected approximation, the models that nonmetallic impurities X substituted for O or Ti sites in anatase TiO2 were investigated. The conclusion of the valence states of nonmetallic impurities X substituted for O or Ti sites in TiO2 is also supported by the results of optimized cell parameters and the local structures. Furthermore, an effective nonmetallic passivated codoping approach to modify the band edges of TiO2 is proposed.

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