Theoretical studies on the electronic structures and optical properties of (Cu, C)-codoped rutile TiO2 from GGA+U calculations

Rui-Qin Li; Dong-Xiang Li; Dan-Tong Zhou; Xin-Mao Qin; Wan-Jun Yan

doi:10.1016/j.jmgm.2019.04.002

Theoretical studies on the electronic structures and optical properties of (Cu, C)-codoped rutile TiO₂ from GGA+U calculations

J Mol Graph Model. 2019 Jul:90:104-108. doi: 10.1016/j.jmgm.2019.04.002. Epub 2019 Apr 5.

Authors

Rui-Qin Li¹, Dong-Xiang Li², Dan-Tong Zhou³, Xin-Mao Qin³, Wan-Jun Yan³

Affiliations

¹ College of Mathematics and Physics, Anshun University, Anshun, 561000, China.
² College of Mathematics and Physics, Anshun University, Anshun, 561000, China. Electronic address: ldx0601@163.com.
³ College of Electronic and Information Engineering, Anshun University, Anshun, 561000, China.

PMID: 31039478
DOI: 10.1016/j.jmgm.2019.04.002

Abstract

The electronic structures, formation energy and optical properties of Cu-doped, C-doped, and (Cu, C)-codoped TiO₂ were investigated by the projector augmented wave (PAW) method within GGA + U approximation. The results show that the lattice distortion of the Cu@i1&C@i2 system is the largest in all doping systems. The optical absorption edges of the C@i system and the Cu@i1&C@i2 system appear a blue-shift, which is attributed to the band gap expansion and some deep states generation. The Cu@i system exhibits a reduction in band gap and a generation of the hole state, such as it emerges the highest optical absorption in all doping systems.

Keywords: (Cu, C)-codoped TiO(2); DFT+U; Electronic properties; Optical properties.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Copper / chemistry*
Electronics / methods
Electrons
Models, Theoretical
Quantum Theory
Titanium / chemistry*

Substances

titanium dioxide
Copper
Titanium