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 (2)
Doç. Dr. Cengiz SOYKAN Kırşehir Ahi Evran Üniversitesi, Türkiye
Hasan Göçmez Kütahya Dumlupınar Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | PHYSICA B-CONDENSED MATTER (Q3) | ||
| Dergi ISSN | 0921-4526 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 05-2021 |
| Cilt / Sayı / Sayfa | 608 / 1 / 412897–0 | DOI | 10.1016/j.physb.2021.412897 |
| Makale Linki | http://dx.doi.org/10.1016/j.physb.2021.412897 | ||
| Özet |
| We computed the optical bandgaps of the CH 3 NH 3 Pb (1-x) Y (x) I 3 (Y= Bi, x= 0.00, 0.125) and CH 3 NH 3 Pb (1-x) Y (x) I 3 (Y= Ca, Sr, x= 0.125, 0.250) perovskite crystal structures using optical arguments such as the imaginary part of the dielectric function ε 2 (ω), absorption coefficient (α), the zero-crossing point of the (α h υ) 2 versus (h υ). Density Functional Theory (DFT) calculations and the Vienna ab-initio simulation package (VASP) are used in theoretical calculations. The optical bandgap of the stoichiometric CH 3 NH 3 PbI 3 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 |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| WoS | 1 |
| SCOPUS | 1 |
| Google Scholar | 3 |