First Principles Study of Bi<sub>12</Sub>geo<sub>20< Electronic, Optical and Thermodynamic Characterizations

dc.authorid Gencer, Aysenur/0000-0003-2574-3516
dc.authorid SURUCU, Gokhan/0000-0002-3910-8575
dc.authorid SURUCU, Gokhan/0000-0002-3910-8575
dc.authorid Gasanly, Nizami/0000-0002-3199-6686
dc.authorid Isik, Mehmet/0000-0003-2119-8266
dc.authorscopusid 23766993100
dc.authorscopusid 35957498000
dc.authorscopusid 55780532700
dc.authorscopusid 35580905900
dc.authorwosid Gencer, Aysenur/A-3727-2016
dc.authorwosid SURUCU, Gokhan/JJD-7550-2023
dc.authorwosid SURUCU, Gokhan/JJE-3168-2023
dc.authorwosid SURUCU, Gokhan/JJD-3288-2023
dc.authorwosid Isik, Mehmet/KMY-5305-2024
dc.authorwosid Gasanly, Nizami/HRE-1447-2023
dc.contributor.author Isik, M.
dc.contributor.author Işık, Mehmet
dc.contributor.author Surucu, G.
dc.contributor.author Gencer, A.
dc.contributor.author Gasanly, N. M.
dc.contributor.author Işık, Mehmet
dc.contributor.other Department of Electrical & Electronics Engineering
dc.contributor.other Department of Electrical & Electronics Engineering
dc.date.accessioned 2024-07-05T15:21:20Z
dc.date.available 2024-07-05T15:21:20Z
dc.date.issued 2021
dc.department Atılım University en_US
dc.department-temp [Isik, M.] Atilim Univ, Dept Elect & Elect Engn, TR-06836 Ankara, Turkey; [Surucu, G.; Gasanly, N. M.] Middle East Tech Univ, Dept Phys, TR-06800 Ankara, Turkey; [Surucu, G.] Ahi Evran Univ, Dept Elect & Energy, TR-40100 Kirsehir, Turkey; [Gencer, A.] Karamanoglu Mehmetbey Univ, Dept Phys, TR-70100 Karaman, Turkey en_US
dc.description Gencer, Aysenur/0000-0003-2574-3516; SURUCU, Gokhan/0000-0002-3910-8575; SURUCU, Gokhan/0000-0002-3910-8575; Gasanly, Nizami/0000-0002-3199-6686; Isik, Mehmet/0000-0003-2119-8266 en_US
dc.description.abstract Bismuth germanium oxide (Bi12GeO20) is one of the attractive members of sillenite compounds having fascinating photorefractive characteristics. The electronic, optical and thermodynamic properties of Bi12GeO20 were investigated using density functional theory (DFT) calculations. The experimental and calculated X-ray diffraction patterns were obtained as well-consistent with each other. The lattice constant of the cubic crystalline structure of Bi12GeO20 compound was calculated as 10.304 angstrom. The electronic band structure and partial density of states plots were reported and contribution of constituent atoms (Bi12GeO20) to the valence and conduction bands was presented. The band gap energy of the Bi12GeO20 was calculated as 3.20 eV. This wide direct band gap energy provides Bi12GeO20 significant potential in ultraviolet applications. The spectra of real and imaginary components of dielectric function, refractive index, extinction coefficient and absorption coefficient were drawn in the 0-10 eV energy range. Temperature-dependent heat capacity plot indicated the Dulong-Petit limit as 825 J/mol.K. The results of the present study would present worthwhile information to device application areas of Bi12GeO20 compound. en_US
dc.description.sponsorship ATILIM University [ATU-ADP-1920-03] en_US
dc.description.sponsorship This work was supported by ATILIM University under Grant No: ATU-ADP-1920-03. Also, we acknowledge the CASTEP team to provide the academic license. en_US
dc.identifier.citationcount 8
dc.identifier.doi 10.1016/j.mtcomm.2021.102299
dc.identifier.issn 2352-4928
dc.identifier.scopus 2-s2.0-85103686203
dc.identifier.scopusquality Q2
dc.identifier.uri https://doi.org/10.1016/j.mtcomm.2021.102299
dc.identifier.uri https://hdl.handle.net/20.500.14411/2055
dc.identifier.volume 27 en_US
dc.identifier.wos WOS:000683031900001
dc.identifier.wosquality Q2
dc.institutionauthor Işık, Mehmet
dc.language.iso en en_US
dc.publisher Elsevier en_US
dc.relation.publicationcategory Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı en_US
dc.rights info:eu-repo/semantics/closedAccess en_US
dc.scopus.citedbyCount 11
dc.subject Bi12GeO20 en_US
dc.subject Sillenites en_US
dc.subject Density-functional theory en_US
dc.subject Semiconductors en_US
dc.subject Electronic and optical properties en_US
dc.title First Principles Study of Bi<sub>12</Sub>geo<sub>20< Electronic, Optical and Thermodynamic Characterizations en_US
dc.type Article en_US
dc.wos.citedbyCount 12
dspace.entity.type Publication
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