Investigation of Structural, Electronic and Optical Properties of Na2InAgCl6, K2InAgCl6, and Rb2InAgCl6 Lead-Free Halide Double Perovskites Regarding with Cs2InAgCl6 Perovskites Cell and a Comparative Study by DFT Functionals
Open Access
- 1 January 2021
- journal article
- research article
- Published by FapUNIFESP (SciELO) in Materials Research
Abstract
Electronics band structures, the total density of state, the partial density of state and optical properties were investigated by DFT method for A(2)InAgCl(6) (A= Cs, Na, K, and Rb). Moreover, the band gap of Na2InAgCl6, K2InAgCl6, Rb2InAgCl6 and Cs2InAgCl6 were calculated at 1.039 eV, 1.041 eV, 1.039 eV and 1.089 eV by GGA with PBE, 0.784 eV, 0.769 eV, 0.775 eV and 0.770 eV by LDA with CA-PZ and 1.310 eV, 1.152 eV, 1.180 eV and 1.169 eV by GGA with RPBE functionals. The density of states (DOS) and partial density of states (PDOS) were evaluated. Among of used functionals, GGA with RPBE functional has considered the appropriate and acceptable method for calculation of band gap where the 1.310 eV of band gap was reported for Cs2InAgCl6, which is close to experimental value at 1.370 eV. The crystal, Na2InAgCl6, has considered as the best perovskites cell among other four due to low band gap, and the main cause is revealed that it has attached the lightest Na atom to convey the low band gap as lower surface or atomic size atom.Keywords
This publication has 45 references indexed in Scilit:
- Organohalide lead perovskites for photovoltaic applicationsEnergy & Environmental Science, 2014
- Perovskites: The Emergence of a New Era for Low-Cost, High-Efficiency Solar CellsThe Journal of Physical Chemistry Letters, 2013
- Commentary: The Materials Project: A materials genome approach to accelerating materials innovationAPL Materials, 2013
- Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular propertiesThe Journal of Chemical Physics, 2012
- Tests of the RPBE, revPBE, τ-HCTHhyb, ωB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysisThe Journal of Chemical Physics, 2010
- Real-space, real-time method for the dielectric functionPhysical Review B, 2000
- Electrophilicity IndexJournal of the American Chemical Society, 1999
- Density functionals from LDA to GGAComputational Materials Science, 1998
- Generalized Gradient Approximation Made SimplePhysical Review Letters, 1996
- Principle of maximum hardnessJournal of the American Chemical Society, 1991