The Electronic Structures and Optical Properties of Alkaline-Earth Metals Doped Anatase TiO2: A Comparative Study of Screened Hybrid Functional and Generalized Gradient Approximation

doi:10.3390/ma8085257

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	The Electronic Structures and Optical Properties of Alkaline-Earth Metals Doped Anatase TiO2: A Comparative Study of Screened Hybrid Functional and Generalized Gradient Approximation
	Ma, Jin-Gang 2; Zhang, Cai-Rong 2,3; Gong, Ji-Jun 2; Wu, You-Zhi 3; Kou, Sheng-Zhong 3; Yang, Hua 2,3; Chen, Yu-Hong 2,3; Liu, Zi-Jiang 1; Chen, Hong-Shan 4
刊名	MATERIALS
	2015-08
卷号	8 期号:8 页码:5508-5525
关键词	alkaline-earth metal anatase TiO2 doping mechanism electronic structures density functional theory
ISSN号	1996-1944
DOI	10.3390/ma8085257
英文摘要	Alkaline-earth metallic dopant can improve the performance of anatase TiO2 in photocatalysis and solar cells. Aiming to understand doping mechanisms, the dopant formation energies, electronic structures, and optical properties for Be, Mg, Ca, Sr, and Ba doped anatase TiO2 are investigated by using density functional theory calculations with the HSE06 and PBE functionals. By combining our results with those of previous studies, the HSE06 functional provides a better description of electronic structures. The calculated formation energies indicate that the substitution of a lattice Ti with an AEM atom is energetically favorable under O-rich growth conditions. The electronic structures suggest that, AEM dopants shift the valence bands (VBs) to higher energy, and the dopant-state energies for the cases of Ca, Sr, and Ba are quite higher than Fermi levels, while the Be and Mg dopants result into the spin polarized gap states near the top of VBs. The components of VBs and dopant-states support that the AEM dopants are active in inter-band transitions with lower energy excitations. As to optical properties, Ca/Sr/Ba are more effective than Be/Mg to enhance absorbance in visible region, but the Be/Mg are superior to Ca/Sr/Ba for the absorbance improvement in near-IR region.
资助项目	National Natural Science Foundation of China[11164016] ; National Natural Science Foundation of China[11164015]
WOS研究方向	Materials Science
语种	英语
出版者	MDPI AG
WOS记录号	WOS:000360643900062
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/34010]
专题	理学院材料科学与工程学院省部共建有色金属先进加工与再利用国家重点实验室
通讯作者	Zhang, Cai-Rong
作者单位	1.Lanzhou City Univ, Dept Phys, Lanzhou 730070, Peoples R China 2.Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Peoples R China 3.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China 4.Northwest Normal Univ, Coll Phys & Elect Engn, Lanzhou 730070, Peoples R China
推荐引用方式 GB/T 7714	Ma, Jin-Gang,Zhang, Cai-Rong,Gong, Ji-Jun,et al. The Electronic Structures and Optical Properties of Alkaline-Earth Metals Doped Anatase TiO2: A Comparative Study of Screened Hybrid Functional and Generalized Gradient Approximation[J]. MATERIALS,2015,8(8):5508-5525.
APA	Ma, Jin-Gang.,Zhang, Cai-Rong.,Gong, Ji-Jun.,Wu, You-Zhi.,Kou, Sheng-Zhong.,...&Chen, Hong-Shan.(2015).The Electronic Structures and Optical Properties of Alkaline-Earth Metals Doped Anatase TiO2: A Comparative Study of Screened Hybrid Functional and Generalized Gradient Approximation.MATERIALS,8(8),5508-5525.
MLA	Ma, Jin-Gang,et al."The Electronic Structures and Optical Properties of Alkaline-Earth Metals Doped Anatase TiO2: A Comparative Study of Screened Hybrid Functional and Generalized Gradient Approximation".MATERIALS 8.8(2015):5508-5525.