| Yazarlar (2) |
Doç. Dr. Cengiz SOYKAN
Kırşehir Ahi Evran Üniversitesi, Türkiye |
Hasan Göçmez
Kütahya Dumlupınar Üniversitesi, Türkiye |
| Özet |
| The Vienna ab-initio simulation package (VASP) and Density Functional Theory (DFT) calculation method are used to study the structural and detailed electronic properties through atomic substitution in the CH3NH3Pb(1-x)Y(x)I3 (Y[dbnd]Sr, Ca x = 0.125, 0.25, 0.50, 0.75, and 1.0) perovskites. We determined that the non-stoichiometric crystal structures were calculated as a distorted orthorhombic phase as predicted by the tolerance factor range 0.7 < t < 0.9. The bandgaps of the stoichiometric CH3NH3SrI3 and CH3NH3CaI3 compounds are calculated 3.261 eV (Q → Γ indirect) and 3.144 eV (Q → Γ indirect), respectively and they are very high for ideal photo absorbers. We were determined that the bandgap (Γ → Γ direct) of the CH3NH3Pb0.875Ca0.125I3, CH3NH3Pb0.750Ca0.250I3, and CH3NH3Pb0.875Sr0.125I3 compounds are calculated 1.44 eV, 1.54 eV, and 1.525 eV respectively and are more suitable for ideal photo absorbers. It was seen that Ca2+ substitution was more successful than Sr2+ substitution. |
| Anahtar Kelimeler |
| Density Functional Theory | Electronic properties | Heterovalent perovskite CH3NH3Pb(1-x)Y(x)I3 (Y=Sr,Ca) | Photovoltaic | Substitution |
| 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 | 01-2021 |
| Cilt No | 600 |
| Sayı | 1 |
| Sayfalar | 412579 / 0 |
| Doi Numarası | 10.1016/j.physb.2020.412579 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S0921452620305755 |
| Atıf Sayıları | |
| WoS | 2 |
| SCOPUS | 3 |
| Google Scholar | 3 |
