Two-dimensional CsPbI₃/CsPbBr₃ vertical heterostructure: a potential photovoltaic absorber.

ABSTRACT: First-principles methods have been employed here to calculate structural, electronic and optical properties of CsPbI₃ and CsPbBr₃, in monolayer and heterostructure (HS) (PbI₂-CsBr (HS1), CsI-CsBr (HS2), CsI-PbBr₂ (HS3) and PbI₂-PbBr₂ (HS4)) configurations. Imaginary frequencies are absent in phonon dispersion curves of CsPbI₃ and CsPbBr₃ monolayers which depicts their dynamical stability. Values of interfacial binding energies signifies stability of our simulated heterostructures. The CsPbI₃ monolayer, CsPbBr₃ monolayer, HS1, HS2, HS3 and HS4 possess direct bandgap of 2.19 eV, 2.73 eV, 2.41 eV, 2.11 eV, 1.88 eV and 2.07 eV, respectively. In the HS3, interface interactions between i

SUBMITTER: Patel MJ 

PROVIDER: S-EPMC10700334 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature