XIE Fengyu
College of Microelectronics and Solid-State Electronics, Electronic Science and Technology University, Chengdu 610054, P. R. China;College of Chemistry and Materials Science, Sichuan Normal University, Chengdu 610068, P. R. ChinaGAO Jiacheng
College of Materials Science and Engineering, Chongqing University, Chongqing 400044, P. R. ChinaWANG Ning
College of Microelectronics and Solid-State Electronics, Electronic Science and Technology University, Chengdu 610054, P. R. ChinaThe structure optimization, band structure, density of states and light absorption characteristics of Zn-doped anatase TiO2 are studied with the first-principles calculation method based on density functional theory(DFT). The calculations results show that Zn-doped anatase TiO2 is indirect band gap semiconductor, and the impurity energy level is introduced due to the couping between O-2p and Zn-3d, which can increase the TiO2 absorption edge to the visible region, and therefore enlarge the absorption region of TiO2. The experimental results show that Zn-doped TiO2 leads to the red shift of the optical absorption edges to visible-light region and enhance thephotoelectric effect of anatase TiO2. The effect is useful for the photocathode protection of photoelectric performance.
谢奉妤,高家诚,王宁. Zn掺杂锐钛矿TiO2的电子结构及光学性质的研究[J].重庆大学学报,2017,40(10):79~86
Copy
