First principles study of the electronic structure and optical properties of chrysene under pressure
Xiao, Lingping2; Zeng, Li3; Yang, Xue1
刊名MOLECULAR SIMULATION
2019-01-22
卷号45期号:2页码:147-153
关键词Polycyclic aromatic hydrocarbons density functional theory high pressure chrysene
ISSN号0892-7022
DOI10.1080/08927022.2018.1547819
英文摘要

Structural parameters, electronic and optical properties of chrysene have been investigated using the plane-wave ultrasoft pseudopotential technique based on the first principles density functional theory. The pressure dependence of the electronic band structure, density of states and partial density of states of chrysene were presented. Meanwhile, the complex dielectric function, refractive index, absorption coefficient, reflectivity, and the extinction coefficient are calculated and analysed. According to our work, we found that the optical properties of chrysene undergo a red shift with increasing pressure.

WOS关键词SEMICONDUCTORS ; EFFICIENCY
WOS研究方向Chemistry ; Physics
语种英语
出版者TAYLOR & FRANCIS LTD
WOS记录号WOS:000455853100007
内容类型期刊论文
源URL[http://ir.hfcas.ac.cn:8080/handle/334002/41645]  
专题合肥物质科学研究院_中科院固体物理研究所
通讯作者Xiao, Lingping
作者单位1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei, Anhui, Peoples R China
2.Jiangxi Sci & Technol Normal Univ, Nanchang, Jiangxi, Peoples R China
3.Jiangxi Hongdu Aviat Ind Grp Corp Ltd, Nanchang, Jiangxi, Peoples R China
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GB/T 7714
Xiao, Lingping,Zeng, Li,Yang, Xue. First principles study of the electronic structure and optical properties of chrysene under pressure[J]. MOLECULAR SIMULATION,2019,45(2):147-153.
APA Xiao, Lingping,Zeng, Li,&Yang, Xue.(2019).First principles study of the electronic structure and optical properties of chrysene under pressure.MOLECULAR SIMULATION,45(2),147-153.
MLA Xiao, Lingping,et al."First principles study of the electronic structure and optical properties of chrysene under pressure".MOLECULAR SIMULATION 45.2(2019):147-153.
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