Detailed DFT studies of the electronic structure and optical properties of KBaMSe3 (M=As, Sb)
•The compounds are studied by FP-LAPW method within LDA, GGA, EV-GGA approximations.•All the compounds show indirect band gap nature.•Bonding nature is mixed covalent and ionic.•High absorption peaks and reflectivity ensures there utility in optoelectronic devices. Bonding nature as well as the elec...
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Published in | Journal of alloys and compounds Vol. 644; pp. 91 - 96 |
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Main Authors | , , , , , , , , , |
Format | Journal Article |
Language | English |
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Elsevier B.V
25.09.2015
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Abstract | •The compounds are studied by FP-LAPW method within LDA, GGA, EV-GGA approximations.•All the compounds show indirect band gap nature.•Bonding nature is mixed covalent and ionic.•High absorption peaks and reflectivity ensures there utility in optoelectronic devices.
Bonding nature as well as the electronic band structure, electronic charge density and optical properties of KBaMSe3 (M=As, Sb) compounds have been calculated using a full-potential augmented plane wave (FP-LAPW) method within the density functional theory. The exchange–correlation potential was handled with LDA and PBE-GGA approximations. Moreover, the Engel–Vosko generalized gradient approximation (EV-GGA) and the modified Beck–Johnson potential (mBJ) were also applied to improve the electronic band structure calculations. The study of band structure shows that KBaAsSe3/KBaSbSe3 compounds have an indirect band gap of 2.08/2.10eV which are in close agreement with the experimental data. The bonding nature has been studied as well using the electronic charge density (ECD) contour in the (101) crystallographic plane. It has been revealed that As/Sb–O atoms forms a strong covalent, while Ba–Se atoms form weak covalent bonding and the ionic bonding is mainly found between K and Ba atoms. Moreover, the complex dielectric function, absorption coefficient, refractive index, energy-loss spectrum and reflectivity have been estimated. From the reflectivity spectra, we found that KBaAsSe3 compound shows greater reflectivity than KBaSbSe3, which means that KBaAsSe3 compound can be used as shielding material in visible and also in ultra violet region. |
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AbstractList | •The compounds are studied by FP-LAPW method within LDA, GGA, EV-GGA approximations.•All the compounds show indirect band gap nature.•Bonding nature is mixed covalent and ionic.•High absorption peaks and reflectivity ensures there utility in optoelectronic devices.
Bonding nature as well as the electronic band structure, electronic charge density and optical properties of KBaMSe3 (M=As, Sb) compounds have been calculated using a full-potential augmented plane wave (FP-LAPW) method within the density functional theory. The exchange–correlation potential was handled with LDA and PBE-GGA approximations. Moreover, the Engel–Vosko generalized gradient approximation (EV-GGA) and the modified Beck–Johnson potential (mBJ) were also applied to improve the electronic band structure calculations. The study of band structure shows that KBaAsSe3/KBaSbSe3 compounds have an indirect band gap of 2.08/2.10eV which are in close agreement with the experimental data. The bonding nature has been studied as well using the electronic charge density (ECD) contour in the (101) crystallographic plane. It has been revealed that As/Sb–O atoms forms a strong covalent, while Ba–Se atoms form weak covalent bonding and the ionic bonding is mainly found between K and Ba atoms. Moreover, the complex dielectric function, absorption coefficient, refractive index, energy-loss spectrum and reflectivity have been estimated. From the reflectivity spectra, we found that KBaAsSe3 compound shows greater reflectivity than KBaSbSe3, which means that KBaAsSe3 compound can be used as shielding material in visible and also in ultra violet region. |
Author | Khan, Wilayat Muhammad, Saleh Khan, Saleem Ayaz Ahmed, W.K. Azam, Sikander Udin, Haleem Khenata, R. Murtaza, G. Minar, Jan Shah, Fahad Ali |
Author_xml | – sequence: 1 givenname: Sikander surname: Azam fullname: Azam, Sikander organization: New Technologies – Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic – sequence: 2 givenname: Saleem Ayaz surname: Khan fullname: Khan, Saleem Ayaz organization: New Technologies – Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic – sequence: 3 givenname: Wilayat surname: Khan fullname: Khan, Wilayat organization: New Technologies – Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic – sequence: 4 givenname: Saleh surname: Muhammad fullname: Muhammad, Saleh organization: Materials Modeling Lab, Department of Physics, Hazara University, Mansehra, Pakistan – sequence: 5 givenname: Haleem surname: Udin fullname: Udin, Haleem organization: Materials Modeling Lab, Department of Physics, Hazara University, Mansehra, Pakistan – sequence: 6 givenname: G. surname: Murtaza fullname: Murtaza, G. email: murtaza@icp.edu.pk organization: Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar, Pakistan – sequence: 7 givenname: R. surname: Khenata fullname: Khenata, R. email: khenata_rabah@yahoo.fr organization: Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, Mascara 29000, Algeria – sequence: 8 givenname: Fahad Ali surname: Shah fullname: Shah, Fahad Ali organization: Materials Modeling Lab, Department of Physics, Hazara University, Mansehra, Pakistan – sequence: 9 givenname: Jan surname: Minar fullname: Minar, Jan organization: New Technologies – Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic – sequence: 10 givenname: W.K. surname: Ahmed fullname: Ahmed, W.K. organization: ERU, College of Engineering, United Arab Emirates University, Al Ain, United Arab Emirates |
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Snippet | •The compounds are studied by FP-LAPW method within LDA, GGA, EV-GGA approximations.•All the compounds show indirect band gap nature.•Bonding nature is mixed... |
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Title | Detailed DFT studies of the electronic structure and optical properties of KBaMSe3 (M=As, Sb) |
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