First principles study of the electronic structure and optical properties of chrysene under pressure | |
Xiao, Lingping2; Zeng, Li3; Yang, Xue1 | |
刊名 | MOLECULAR SIMULATION
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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 |
DOI | 10.1080/08927022.2018.1547819 |
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 |
推荐引用方式 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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