Ab initio study of the optical properties of crystalline phenanthrene,including the excitonic effects |
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| Affiliation: | 1. Shanghai Synchrotron Radiation Facility, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201204, China;2. State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Micro-system and Information Technology, Chinese Academy of Sciences, Shanghai 200050, China;1. Faculty of Physics, Adam Mickiewicz University, Umultowska 85, 61-614 Poznań, Poland;2. Faculty of Biological Sciences, University of Zielona Góra, Szafrana 1, 65-516 Zielona Góra, Poland;3. Institute of Molecular Physics, Polish Academy of Science, Smoluchowskiego 17, 60-179, Poznań, Poland;4. Joint Institute for Nuclear Research, 141 980 Dubna, Russian Federation;1. School of Science and Technology, Federal University of Rio Grande do Norte, Campus Universitário Lagoa Nova, 59078-970 Natal, RN, Brazil;2. Institute of Chemistry, Federal University of Rio Grande do Norte, Campus Universitário Lagoa Nova, 59072-970 Natal, RN, Brazil;3. Department of Fundamental Chemistry, Federal University of Pernambuco, Av. Prof. Moraes Rego, 1235 Cidade Universitária, 50670-901 Recife, PE, Brazil;1. Key Laboratory of Cluster Science, Ministry of Education of China, Beijing Key Laboratory of Photoelectronic/Electrophotonic Conversion Materials, Department of Chemistry, Beijing Institute of Technology, Beijing 100081, PR China;2. National Laboratory of Mineral Materials, School of Materials Sciences and Technology, China University of Geosciences, Beijing 100083, PR China;3. School of Pharmacy, Hubei University of Science and Technology, Xianning 437100, PR China |
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| Abstract: | Using the ab initio methods for solving the Bethe–Salpeter equation on the basis of the FPLAPW method, optical properties of crystalline phenanthrene were calculated, in a comparison to its isomer, anthracene. It was found that despite the similarity of the structural, electronic, and the overall optical properties in a 40 eV energy range, phenanthrene and anthracene show significant differences in their optical spectra in the energy range below band gaps. Phenanthrene has two spin singlet excitonic features whereas anthracene shows one. The singlet and the lowest triplet binding energies of phenanthrene were found to be larger than anthracene. In this study, in addition, a comparison has been made between the optical spectra in RPA and the existing experimental data. |
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| Keywords: | Organic compounds Ab initio calculations Electronic structure Optical properties |
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