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First-principles study for comparison of the electronic and optic bandgaps of the CH3NH3Pb1-Y I3 (Y=Bi, x=0.00, 0.125) and CH3NH3Pb1-Y I3 (Y=Ca, Sr, x=0.125, 0.250) perovskites       
Yazarlar
Doç. Dr. Cengiz SOYKAN
Kırşehir Ahi Evran Üniversitesi, Türkiye
Hasan Göçmez
Kütahya Dumlupınar Üniversitesi, Türkiye
Özet
We computed the optical bandgaps of the CH3NH3Pb(1-x)Y(x)I3 (Y=Bi, x = 0.00, 0.125) and CH3NH3Pb(1-x)Y(x)I3 (Y=Ca, Sr, x = 0.125, 0.250) perovskite crystal structures using optical arguments such as the imaginary part of the dielectric function ε2(ω), absorption coefficient (α), the zero-crossing point of the (αhυ)2 versus (hυ). Density Functional Theory (DFT) calculations and the Vienna ab-initio simulation package (VASP) are used in theoretical calculations. The optical bandgap of the stoichiometric CH3NH3PbI3 phase calculated as 1.694 eV is in agreement with both experimental and theoretical studies. The optical bandgaps of the non-stoichiometric phases are calculated as 1.358 eV, 1.493 eV, 1.537 eV, 1.503 eV, and 1.588 eV, respectively. These optical bandgaps results are reported for the first time in this study.
Anahtar Kelimeler
Absorption coefficient | Density functional theory | Halid perovskite CH NH Pb Y I (Y[dbnd]Bi, Sr,Ca) 3 3 (1-x) (x) 3 | Optical and electronic properties | Tauc method
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı Physica B: Condensed Matter
Dergi ISSN 0921-4526
Dergi Tarandığı Indeksler SCI-Expanded
Dergi Grubu Q3
Makale Dili İngilizce
Basım Tarihi 05-2021
Cilt No 608
Sayı 1
Sayfalar 412897 / 0
Doi Numarası 10.1016/j.physb.2021.412897
Makale Linki http://dx.doi.org/10.1016/j.physb.2021.412897