First principles study of the electronic structure and optical properties of chrysene under pressure |
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| Authors: | Lingping Xiao Li Zeng Xue Yang |
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| Affiliation: | 1. Jiangxi Science and Technology Normal University, Nanchang, People’s Republic of China;2. Jiangxi Hongdu Aviation Industry Group Corporation Limited, Nanchang, People’s Republic of China;3. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, People’s Republic of China |
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| Abstract: | 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. |
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| Keywords: | Polycyclic aromatic hydrocarbons density functional theory high pressure chrysene |
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