Density Functional Study of the Electronic, Elastic and Optical Properties of BiOTe.
Layered crystal BiOTe has recently been found to have high electron mobility and excellent thermoelectric properties for technical applications; however, its other properties are not well studied yet. In this work, the electronic, elastic and optical properties of BiOTe are systematically studied us...
| Publicado en: | Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 75; no. 1; pp. 73 - 81 |
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| Autores principales: | , , , , |
| Formato: | Artículo |
| Publicado: |
De Gruyter
Jan2020
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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=140960041&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 140960041 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 09320784 FL07 jtl: Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences issn: 09320784 maglogo: N pubinfo: dt: Jan2020 vid: 75 iid: 1 pid: 1734 pub: De Gruyter artinfo: ui: 140960041 10.1515/zna-2019-0185 ppf: 73 ppct: 8 formats: tig: atl: Density Functional Study of the Electronic, Elastic and Optical Properties of BiOTe. aug: au: Chen, Jia-Xin Zhao, Xiao-Ge Dong, Xing-Xing Lv, Zhen-Long Cui, Hong-Ling affil: School of Physics and Engineering, Henan University of Science and Technology, Luoyang 471023, China su: Elasticity Optical properties Narrow gap semiconductors Density functionals Bulk modulus Modulus of rigidity Thermoelectric materials Thermoelectric power sug: subj: Elasticity Optical properties Narrow gap semiconductors Density functionals Bulk modulus Modulus of rigidity Thermoelectric materials Thermoelectric power keyword: Density Functional Theory Elastic Property Electronic Property Optical Property ab: Layered crystal BiOTe has recently been found to have high electron mobility and excellent thermoelectric properties for technical applications; however, its other properties are not well studied yet. In this work, the electronic, elastic and optical properties of BiOTe are systematically studied using the density functional method. The results indicate that BiOTe is a narrow band gap semiconductor. The gap is formed by the Te 5p orbital at the top of the valence band and the Bi 6p orbital at the bottom of the conduction band. There are both ionic and covalent interactions within the Bi–O layers, and these layers are linked by the ionic Bi–Te bonds forming the crystal. BiOTe is mechanically stable but anisotropic. It is easy to fracture along the c axis under shear stress. Its shear modulus is far smaller than its bulk modulus, so shape deformation is easier to occur than pure volume change. Its melting point is predicted to be 1284.0 K based on an empirical formula. The calculated refractive index at zero frequency reveals that BiOTe is a negative uniaxial crystal with a birefringence of 0.51, making it a potential tuning material for optical application. The characteristics and origins of other optical properties are also discussed. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2020 holdings: @attributes: islocal: N |
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