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Revealing the quasiparticle electronic and excitonic nature in cubic, tetragonal, and hexagonal phases of FAPbI(3)
Muhammad, Zeeshan1,2; Liu, Peitao3,4,5; Ahmad, Rashid1,6; Jalali-Asadabadi, Saeid7; Franchini, Cesare3,4,8; Ahmad, Iftikhar1,9
Corresponding AuthorMuhammad, Zeeshan(zeeshan_muhammad@uom.edu.pk)
2022-02-01
Source PublicationAIP ADVANCES
Volume12Issue:2Pages:8
AbstractThe development of three-dimensional (3D) hybrid organic-inorganic perovskites has sparked much interest because of their rich light-harvesting capabilities in solar cells. However, the understanding of the electronic and optical properties, particularly the excitonic shifts upon structural phase transition with temperature in these materials, is not fully clear. Here, we report the accurate description of electronic and optical properties of mostly studied FAPbI(3) across the cubic-tetragonal-hexagonal phases, using the relativistic GW method and Bethe-Salpeter Equation (BSE), including the spin-orbit coupling effects. Our GW calculations reveal that the bandgap values vary from 1.47 to 3.54 eV from the room temperature cubic phase to the low temperature hexagonal phase. Our optical analysis shows that excitonic peaks are blue-shifted, and exciton binding energies estimated by the model BSE approach increase from 74 to 567 meV going from the cubic to hexagonal phases. Our results may have important impacts on the practical uptake of hybrid perovskite based solar cells under different climatic conditions.& nbsp;(c) 2022 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license(http://creativecommons.org/licenses/by/4.0/).
Funding OrganizationHigher Education Commission of Pakistan (HEC) ; Austrian Science Fund (FWF) ; Vienna Scientific Cluster (VSC)
DOI10.1063/5.0076738
Indexed BySCI
Language英语
Funding ProjectHigher Education Commission of Pakistan (HEC)[20-3959/NRPU/RD/HEC2014/234] ; Austrian Science Fund (FWF) ; Vienna Scientific Cluster (VSC)
WOS Research AreaScience & Technology - Other Topics ; Materials Science ; Physics
WOS SubjectNanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied
WOS IDWOS:000761050300002
PublisherAIP Publishing
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Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/173346
Collection中国科学院金属研究所
Corresponding AuthorMuhammad, Zeeshan
Affiliation1.Univ Malakand, Ctr Computat Mat Sci, Chakdara, Pakistan
2.Univ Malakand, Dept Phys, Chakdara, Pakistan
3.Univ Vienna, Fac Phys, Sensengasse 8, A-1090 Vienna, Austria
4.Univ Vienna, Ctr Computat Mat Sci, Sensengasse 8, A-1090 Vienna, Austria
5.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China
6.Univ Malakand, Chakdara, Pakistan
7.Univ Isfahan UI, Dept Phys, Fac Phys, Hezar Jerib Ave, Esfahan 8174673441, Iran
8.Univ Bologna, Dipartimento Fis & Astron, I-40127 Bologna, Italy
9.Gomal Univ, Dera Ismail Khan, Pakistan
Recommended Citation
GB/T 7714
Muhammad, Zeeshan,Liu, Peitao,Ahmad, Rashid,et al. Revealing the quasiparticle electronic and excitonic nature in cubic, tetragonal, and hexagonal phases of FAPbI(3)[J]. AIP ADVANCES,2022,12(2):8.
APA Muhammad, Zeeshan,Liu, Peitao,Ahmad, Rashid,Jalali-Asadabadi, Saeid,Franchini, Cesare,&Ahmad, Iftikhar.(2022).Revealing the quasiparticle electronic and excitonic nature in cubic, tetragonal, and hexagonal phases of FAPbI(3).AIP ADVANCES,12(2),8.
MLA Muhammad, Zeeshan,et al."Revealing the quasiparticle electronic and excitonic nature in cubic, tetragonal, and hexagonal phases of FAPbI(3)".AIP ADVANCES 12.2(2022):8.
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