First principles study of Bi<sub>12</sub>GeO<sub>20</sub>: 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 | Işık, Mehmet | |
dc.contributor.author | Surucu, G. | |
dc.contributor.author | Gencer, A. | |
dc.contributor.author | Gasanly, N. M. | |
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.citation | 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.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.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</sub>: Electronic, optical and thermodynamic characterizations | en_US |
dc.type | Article | en_US |
dspace.entity.type | Publication | |
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