Electronic and Optical Properties of Cubic Perovskites CsPbClI (y = 0, 1, 2, 3).
Lead-based halide perovskites are attractive substrates for solar cells because of their excellent power conversion efficiency and low cost. The ground-state properties, electronic structure, as well as optical and phonon properties of lead-based halide perovskites (CsPbClI (y = 0, 1, 2, 3) are inve...
| Published in: | Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 74; no. 10; pp. 905 - 914 |
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| Main Authors: | , , , |
| Format: | Article |
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De Gruyter
Oct2019
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| Subjects: | |
| Online Access: | View this record in EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=138757390&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 138757390 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: Oct2019 vid: 74 iid: 10 pid: 1734 pub: De Gruyter artinfo: ui: 138757390 10.1515/zna-2018-0516 ppf: 905 ppct: 9 formats: tig: atl: Electronic and Optical Properties of Cubic Perovskites CsPbClI (y = 0, 1, 2, 3). aug: au: Padmavathy, R. Amudhavalli, A. Rajeswarapalanichamy, R. Iyakutti, K. affil: Department of Physics, N.M.S.S. Vellaichamy Nadar College, Madurai 625019, India Department of Physics, N.M.S.S. Vellaichamy Nadar College, Madurai 625019, India, Tel.: 0452 2459187, Fax: 0452 2458358 Department of Physics and Nanotechnology, SRM Institute of Science and Technology, Chennai 603203, India su: Electronic structure Optical properties Band gaps Perovskite Density functional theory Solar cells sug: subj: Electronic structure Optical properties Band gaps Perovskite Density functional theory Solar cells keyword: Ab Initio Calculations Electronic Structure Optical Properties Semiconductors ab: Lead-based halide perovskites are attractive substrates for solar cells because of their excellent power conversion efficiency and low cost. The ground-state properties, electronic structure, as well as optical and phonon properties of lead-based halide perovskites (CsPbClI (y = 0, 1, 2, 3) are investigated by first-principles calculations based on density functional theory. Their electronic structure indicates that CsPbCl I (y = 0, 1, 2, 3) compounds exhibit semiconducting behaviour at normal pressure. The energy gap of CsPbCl can be tuned by substituting iodine atoms for chlorine atoms. The energy gap values are found to be 3.06, 2.681, 2.330, and 2.030 eV using HSE06 calculations for CsPbCl, CsPbClI, CsPbClI, and CsPbI, respectively. Also, it is found that the energy gap values of these materials decrease with increase in pressure and that a semiconductor-to-metallic phase transition is observed at high pressure. The optical properties of these Pb-based compounds are analysed. The dynamical stability of these perovskites is analysed by their phonon dispersion curves. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2019 holdings: @attributes: islocal: N |
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