Atomistic Simulations of MAPbI Pm-3m Using First-Principles Calculations
نویسندگان
چکیده
The unprecedented fast increase in power conversion efficiency seen photovoltaic devices based onhybrid halide perovskites have drawn significant research interests. Recent researches this area focused on finding different with better properties, especially stability. Atomistic simulations density functional theory were performed order to investigate the electronic properties of MAPbIPm-3m using Projected Augmented Wave (PAW) pseudopotential withmodified Perdew-Burke-Ernzerhof (PBE) for solidsfunctional withingeneralized gradient approximation (GGA) as implemented QUANTUM ESPRESSO simulation software. results obtained gave 6.1248Åas lattice parameter and 1.1019eVas bandgapinMAPbIpm-3m perovskite, which shows perovskite has a direct bandgap.
منابع مشابه
Accurate atomistic first-principles calculations of electronic stopping
We show that atomistic first-principles calculations based on real-time propagation within time-dependent density functional theory are capable of accurately describing electronic stopping of light projectile atoms in metal hosts over a wide range of projectile velocities. In particular, we employ a plane-wave pseudopotential scheme to solve time-dependent Kohn-Sham equations for representative...
متن کاملPhase stability in the Fe–Ni system: Investigation by first-principles calculations and atomistic simulations
First-principles calculations of the energy of various crystal structures of Fe, Ni and ordered Fe–Ni compounds with different stoichiometries have been performed by the linearized augmented plane wave (LAPW) method in the generalized gradient approximation. The most stable compounds are L12–Ni3Fe, L10–FeNi, C11f–Ni2Fe and C11f–Fe2Ni. The L12–Ni3Fe compound has the largest negative formation en...
متن کاملFirst Principles Calculations
Calculations of the linestrengths and transition frequencies of the forbidden pure rotational spectrum of Hz in the vibrationally excited v2 state are presented. These transitions occur in the far-infrared region, and their observation may be complicated by vi u2 difference transitions. Examples of these are also given. Forbidden rovibrational transition frequencies and linestrengths have also ...
متن کاملComputational Thermodynamics and Phase Transformations : First Principles and Atomistic Calculations of Phase and Alloy Thermodynamics II
Computational Thermodynamics and Phase Transformations: First Principles and Atomistic Calculations of Phase and Alloy Thermodynamics II Sponsored by: The Minerals, Metals and Materials Society, ASM International, TMS Electronic, Magnetic, and Photonic Materials Division, TMS Materials Processing and Manufacturing Division, ASM Materials Science Critical Technology Sector, TMS: Chemistry and Ph...
متن کاملFirst - principles , atomistic thermodynamics for oxidation catalysis
Present knowledge of the function of materials is largely based on studies (experimental and theoretical) that are performed at low temperatures and ultra-low pressures. However, the majority of everyday applications, like e.g. catalysis, operate at atmospheric pressures and temperatures at or higher than 300 K. Here we employ ab initio, atomistic thermodynamics to construct a phase diagram of ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: IOP conference series
سال: 2021
ISSN: ['1757-899X', '1757-8981']
DOI: https://doi.org/10.1088/1755-1315/655/1/012062