Revealing the quasiparticle electronic and excitonic nature in cubic, tetragonal, and hexagonal phases of FAPbI(3)

doi:10.1063/5.0076738

IMR OpenIR

	Revealing the quasiparticle electronic and excitonic nature in cubic, tetragonal, and hexagonal phases of FAPbI(3)
	Muhammad, Zeeshan 1,2; Liu, Peitao 3,4,5; Ahmad, Rashid 1,6; Jalali-Asadabadi, Saeid 7; Franchini, Cesare 3,4,8; Ahmad, Iftikhar 1,9
通讯作者	Muhammad, Zeeshan(zeeshan_muhammad@uom.edu.pk)
	2022-02-01
发表期刊	AIP ADVANCES
卷号	12 期号:2 页码:8
摘要	The 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/).
资助者	Higher Education Commission of Pakistan (HEC) ; Austrian Science Fund (FWF) ; Vienna Scientific Cluster (VSC)
DOI	10.1063/5.0076738
收录类别	SCI
语种	英语
资助项目	Higher Education Commission of Pakistan (HEC)[20-3959/NRPU/RD/HEC2014/234] ; Austrian Science Fund (FWF) ; Vienna Scientific Cluster (VSC)
WOS研究方向	Science & Technology - Other Topics ; Materials Science ; Physics
WOS类目	Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied
WOS记录号	WOS:000761050300002
出版者	AIP Publishing
引用统计	被引频次：4[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/173346
专题	中国科学院金属研究所
通讯作者	Muhammad, Zeeshan
作者单位	1.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
推荐引用方式 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.