شماره ركورد كنفرانس :
4334
عنوان مقاله :
First-Principles Study of the Structural and the Electronic Properties of the Lead-Halide-Based Organic Perovskites (CH3NH3)PbX3,( CH(NH2)2)PbX3
پديدآورندگان :
Mehdizadeh Ali sahand university of technology,Institute of Applied Physics, University of Tabriz , Shojaei Saeid sahand university of technology,Institute of Applied Physics, University of Tabriz , Hekamtshoar M.H sahand university of technology,Institute of Applied Physics, University of Tabriz
عنوان كنفرانس :
پنجمين گردهمايي بين المللي سالانه سيستم هاي ابعاد پايين
چكيده فارسي :
The electronic properties of MAPbX3(MA= CH3NH3+),FAPbX3(FA=( CH-(NH2)2+)(,X= I,Br,Cl)
perovskite in the cubic phase are systematically studied using the first-principles calculations. Our
calculations are performed using the Quantum-Espresso pakage in the framework of density functional theory
(DFT). The projector augmented-wave (PAW) pseudopotentials are used within energy cutoff of 408 Ev for
the plane-wave basis functions. The Monkhorst-Pack k-point mesh of 4 × 4 × 4 is employed. For the
exchange-correlationfunctional, the generalized gradient approximation(GGA) of Perdew-Burke-
Ernzerhof(PBE) is used to relax the structural parameters. spin-orbit coupling (SOC) is included in all the
calculations. All calculations reported in agreement with experimental data.
