Computational study of structural, optoelectronic and nonlinear optical properties of dynamic solid-state chalcone derivatives
In the present study, we use the state of art density functional theory (DFT) techniques to calculate the structural, optoelectronic and nonlinear optical (NLO) properties for two novel chalcone derivatives. The geometrical structures of chalcone derivatives compound 1 and 2 are optimized using peri...
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my.utm.765102018-05-31T09:24:07Z http://eprints.utm.my/id/eprint/76510/ Computational study of structural, optoelectronic and nonlinear optical properties of dynamic solid-state chalcone derivatives Chaudhry, A. R. Irfan, A. Muhammad, S. Al-Sehemi, A. G. Ahmed, R. Jingping, Z. QC Physics In the present study, we use the state of art density functional theory (DFT) techniques to calculate the structural, optoelectronic and nonlinear optical (NLO) properties for two novel chalcone derivatives. The geometrical structures of chalcone derivatives compound 1 and 2 are optimized using periodic boundary conditions (PBC) in solid-state phase as well as isolated single molecular geometry in the gas phase. The reasonable agreement is found among experimental, solid-state and gas phase single molecular geometries, which provide us, further confidence to explore the potential of above-entitled derivatives as good functional materials for electro-optical applications. For instance, the frequency dependent real parts of dielectric functions are calculated for compound 1 and 2. The maximum value of real part of the dielectric function for compound 1 and 2 at 0 eV are computed as 4.35 and 6.68 for the polarization vectors of (001) directions, respectively, which reveals the fact that the compound 1 and 2 might be good charge transport materials. The reflectivities of the compound 1 and 2 are 0.64 and 0.45 revealing that the compound 2 might be more efficient material for organic photovoltaic (OPV) applications. The results of the refractive index improved by doping the strong electron withdrawing groups (EWGs) shows that the compound 2 might be good refractor of the photon as compared to compound 1. The calculated values for static second-order polarizability are 3498 and 10464 a. u. and for frequency dependent second harmonic generations are 2557 and 6429 a. u. for compound 1 and 2, respectively, which indicates their significant potential for possible nonlinear optical applications. Elsevier Inc. 2017 Article PeerReviewed Chaudhry, A. R. and Irfan, A. and Muhammad, S. and Al-Sehemi, A. G. and Ahmed, R. and Jingping, Z. (2017) Computational study of structural, optoelectronic and nonlinear optical properties of dynamic solid-state chalcone derivatives. Journal of Molecular Graphics and Modelling, 75 . pp. 355-364. ISSN 1093-3263 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85021241992&doi=10.1016%2fj.jmgm.2017.05.012&partnerID=40&md5=87501b3f9c44da9af5013f2d4f3011ca DOI:10.1016/j.jmgm.2017.05.012 |
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QC Physics Chaudhry, A. R. Irfan, A. Muhammad, S. Al-Sehemi, A. G. Ahmed, R. Jingping, Z. Computational study of structural, optoelectronic and nonlinear optical properties of dynamic solid-state chalcone derivatives |
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In the present study, we use the state of art density functional theory (DFT) techniques to calculate the structural, optoelectronic and nonlinear optical (NLO) properties for two novel chalcone derivatives. The geometrical structures of chalcone derivatives compound 1 and 2 are optimized using periodic boundary conditions (PBC) in solid-state phase as well as isolated single molecular geometry in the gas phase. The reasonable agreement is found among experimental, solid-state and gas phase single molecular geometries, which provide us, further confidence to explore the potential of above-entitled derivatives as good functional materials for electro-optical applications. For instance, the frequency dependent real parts of dielectric functions are calculated for compound 1 and 2. The maximum value of real part of the dielectric function for compound 1 and 2 at 0 eV are computed as 4.35 and 6.68 for the polarization vectors of (001) directions, respectively, which reveals the fact that the compound 1 and 2 might be good charge transport materials. The reflectivities of the compound 1 and 2 are 0.64 and 0.45 revealing that the compound 2 might be more efficient material for organic photovoltaic (OPV) applications. The results of the refractive index improved by doping the strong electron withdrawing groups (EWGs) shows that the compound 2 might be good refractor of the photon as compared to compound 1. The calculated values for static second-order polarizability are 3498 and 10464 a. u. and for frequency dependent second harmonic generations are 2557 and 6429 a. u. for compound 1 and 2, respectively, which indicates their significant potential for possible nonlinear optical applications. |
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Article |
author |
Chaudhry, A. R. Irfan, A. Muhammad, S. Al-Sehemi, A. G. Ahmed, R. Jingping, Z. |
author_facet |
Chaudhry, A. R. Irfan, A. Muhammad, S. Al-Sehemi, A. G. Ahmed, R. Jingping, Z. |
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Chaudhry, A. R. |
title |
Computational study of structural, optoelectronic and nonlinear optical properties of dynamic solid-state chalcone derivatives |
title_short |
Computational study of structural, optoelectronic and nonlinear optical properties of dynamic solid-state chalcone derivatives |
title_full |
Computational study of structural, optoelectronic and nonlinear optical properties of dynamic solid-state chalcone derivatives |
title_fullStr |
Computational study of structural, optoelectronic and nonlinear optical properties of dynamic solid-state chalcone derivatives |
title_full_unstemmed |
Computational study of structural, optoelectronic and nonlinear optical properties of dynamic solid-state chalcone derivatives |
title_sort |
computational study of structural, optoelectronic and nonlinear optical properties of dynamic solid-state chalcone derivatives |
publisher |
Elsevier Inc. |
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2017 |
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http://eprints.utm.my/id/eprint/76510/ https://www.scopus.com/inward/record.uri?eid=2-s2.0-85021241992&doi=10.1016%2fj.jmgm.2017.05.012&partnerID=40&md5=87501b3f9c44da9af5013f2d4f3011ca |
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