Investigation of electronic structure and optical properties of thallium lead halides: First principle calculations

doi:10.1063/1.5045171

	Investigation of electronic structure and optical properties of thallium lead halides: First principle calculations
	Mahmood, Asad; Shi, Gansehng; Sun, Jing; Liu, Jianjun
刊名	JOURNAL OF APPLIED PHYSICS
	2018
卷号	124 期号:9
ISSN号	0021-8979
DOI	10.1063/1.5045171
英文摘要	Using first principle calculations, we comprehend the electronic structure and optical constant of thallium lead halides TI3PbX5 (X = Cl, Br, I), which are viewed as potential materials for mid-infrared and near-infrared applications. The generalized gradient approximation function given by Perdew-Burke-Ernzerhof is used for geometry optimization and properties calculations. The calculated Mulliken charges are more positive for Pb than TI in the TI3PbCl5 system demonstrating a high electronic density contribution from the Pb-Cl bonds in contrast to the TI-Cl bonds. Similarly, the TI3PhCl5 configuration displays the smallest enthalpy value suggesting a more stable structure among different TI3PbX5 species studied in this work. The band gap value for TI3PbCl5 has been calculated as 3.52 eV, which decreases to 3.14 eV and 2.64 eV for the TI3PbBr5 and TI3PbI5, respectively. Additionally, the TI3PbI5 exhibits a high magnitude of real component of static dielectric function epsilon(1)(k) in contrast to TI3PbBr5 and TI3PhCl5. The optical absorption results display a redshift when TI3PbCl5 is doped with Br and I sequentially. These outcomes suggest that the concentration of halide elements can be adjusted to enhance the optical properties of TI3PbX5 for optoelectronic device applications. Published by AIP Publishing.
学科主题	Physics, Applied
出版者	AMER INST PHYSICS
WOS记录号	WOS:000444042800002
内容类型	期刊论文
源URL	[http://ir.sic.ac.cn/handle/331005/24677]
专题	中国科学院上海硅酸盐研究所
作者单位	Univ Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, 1295 Dingxi Rd, Shanghai 200050, Peoples R China
推荐引用方式 GB/T 7714	Mahmood, Asad,Shi, Gansehng,Sun, Jing,et al. Investigation of electronic structure and optical properties of thallium lead halides: First principle calculations[J]. JOURNAL OF APPLIED PHYSICS,2018,124(9).
APA	Mahmood, Asad,Shi, Gansehng,Sun, Jing,&Liu, Jianjun.(2018).Investigation of electronic structure and optical properties of thallium lead halides: First principle calculations.JOURNAL OF APPLIED PHYSICS,124(9).
MLA	Mahmood, Asad,et al."Investigation of electronic structure and optical properties of thallium lead halides: First principle calculations".JOURNAL OF APPLIED PHYSICS 124.9(2018).