First principle studies on the optoelectronic properties of rubidium lead halides

Abstract

Entirely inorganic perovskites have attracted enormous attention of late owing to their outstanding applications in optoelectronics including highly stable perovskite solar cells. In-depth understanding of the optoelectronic and transport properties of such materials are vital for practical implementation of the same. The carrier transport properties of the electronic devices based on perovskite materials significantly depend on the effective mass of the respective charge carriers. Here, we have performed first principle calculations with FP-LAPW method for the orthorhombic rubidium lead halide structures (RbPbX 3 , where X I,Br,Cl) to study the optoelectronic and transport properties. The effective mass of electron (hole) is found to be minimum for RbPbBr 3 (RbPbI 3 ), suggesting an efficient transport of electrons (holes) in the corresponding materials. Our calculated values such as the dielectric constants, refractive indices, absorption coefficients and reflectivities show good agreement with reported experimental data. To the best of our knowledge, ab-initio study of electronic and optical properties of RbPbBr 3 & RbPbCl 3 in orthorhombic phase (NH 4 CdCl 3 type structure) is reported for the first time.

First-principles studies of oxygen interstitial dopants in RbPbI3 halide for perovskite solar cells

“…Moreover, the calculation with the vdW forces is closer to the experimental data, which implies that vdW forces have a significant impact on the band structure. Our calculation is also consistent with the previous first principles calculations using plane waves that show the band gap is ∼2.5 eV [37]. We have also performed first principles calculations using PBE0 and B3LYP, both of which have provided far too large band gaps (>4 eV), similar to the scenario seen in [30].…”

“…This can provide information about the band structure and electric (optoelectronic) properties of CsPbI 3 and RbPbX 3 , which can lay a theoretical foundation for the follow-up research. Previously the electronic structure of pristine RbPbI 3 has been computed from first principles [37]. To our best knowledge, the theoretical studies of dopants such as oxygen in RbPbI 3 is still absent.…”

Optoelectronic properties of C 66 H 54 Br 6 N 6 O 12 supramolecular nanotube by DFT studies

“…Furthermore, ELF (L) can be Extracted using refractive index and extinction coe cient [24,25] as below:…”