Investigate the electrical structure, optical character-characteristics, and phonon transport of the rock-salt (RS) CrTe monolayer using first-principles methods.
Density functional theory (DFT)-based first-principles computations are utilized to examine the phonon Boltzmann transport as well as the structural, electrical, and optical characteristics of the (RS) CrTe monolayer. The results demonstrated that the half-metal property is present in the (RS) CrTe...
| Publicado en: | Journal of Basrah Researches (Sciences) Vol. 49; no. 1; pp. 56 - 66 |
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| Autores principales: | , |
| Formato: | Artículo |
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Republic of Iraq Ministry of Higher Education & Scientific Research (MOHESR)
2023
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=172323897&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 172323897 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 18172695 GYGY jtl: Journal of Basrah Researches (Sciences) issn: 18172695 maglogo: N pubinfo: dt: 2023 vid: 49 iid: 1 pid: 25427 pub: Republic of Iraq Ministry of Higher Education & Scientific Research (MOHESR) artinfo: ui: 172323897 10.56714/bjrs.49.1.6 ppf: 56 ppct: 10 formats: tig: atl: Investigate the electrical structure, optical character-characteristics, and phonon transport of the rock-salt (RS) CrTe monolayer using first-principles methods. aug: au: Nasser, Ali A. AL-Zyadi, Jabbar M. affil: Department of Physics, College of Education for Pure Sciences, University of Basrah, Basrah, Iraq. su: Monomolecular films Density functional theory Phonons Conduction bands Fermi level Band gaps Phonon scattering sug: subj: Monomolecular films Density functional theory Phonons Conduction bands Fermi level Band gaps Phonon scattering keyword: أحادية الطبقة العزم المغناطيسي الملح الصخري نظرية الكثافة الوظيفية CrTe DFT magnetic moment monolayer RS أحادية الطبقة العزم المغناطيسي الملح الصخري نظرية الكثافة الوظيفية ab: Density functional theory (DFT)-based first-principles computations are utilized to examine the phonon Boltzmann transport as well as the structural, electrical, and optical characteristics of the (RS) CrTe monolayer. The results demonstrated that the half-metal property is present in the (RS) CrTe monolayer. Whereas in the case of spin-up, the property of metal was achieved because the energy bands cut the level of Fermi, in the case of spin-down, because an energy gap emerged on both sides of the Fermi EF level, the semiconductor was produced. That is, there is a gap between the conduction band and the valence band, and the absolute magnitude of the sum of both gaps indicates to the (RS) CrTe monolayer total energy gap which has a value of 0.902 eV. The magnetic moment per cell unit of an (RS) CrTe monolayer is equivalent to 4μB. The (RS) CrTe monolayer has a strong polarization with a spin equal to 100% at the Fermi level due to the half-mineral. Our findings demonstrate the wide absorption spectrum of the (RS) CrTe monolayer, spanning visible light to the ultraviolet region, as well as its decreased convergent phonon scattering rate. These results could lead to more theoretical and experimental research on the CrTe monolayer's electrical structure, optical properties, and ability to conduct heat. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2023 holdings: @attributes: islocal: N |
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