First-Principles Molecular Dynamics in Metal-Halide Perovskites: Contrasting Generalized Gradient Approximation and Hybrid Functionals

2021 ◽  
pp. 11886-11893
Author(s):  
Waldemar Kaiser ◽  
Marcelo Carignano ◽  
Asma A. Alothman ◽  
Edoardo Mosconi ◽  
Ali Kachmar ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Metal Halide ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Halide Perovskites ◽  
Hybrid Functionals ◽  
First Principles Molecular Dynamics

scholarly journals Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites

2019 ◽  
Vol 3 (12) ◽  
Author(s):  
Thomas Bischoff ◽  
Julia Wiktor ◽  
Wei Chen ◽  
Alfredo Pasquarello
Keyword(s):  
Metal Halide ◽  
Band Gaps ◽  
Halide Perovskites ◽  
Hybrid Functionals

First principles study of the structural, electronic and optical properties of crystalline o-phenanthroline

2016 ◽  
Vol 30 (14) ◽  
pp. 1650077 ◽  
Author(s):  
Hajar Nejatipour ◽  
Mehrdad Dadsetani
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Binding Energies ◽  
Many Body ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Independent Particle ◽  
Excitonic Effects ◽  
Comprehensive Study

In a comprehensive study, structural properties, electronic structure and optical response of crystalline o-phenanthroline were investigated. Our results show that in generalized gradient approximation (GGA) approximation, o-phenanthroline is a direct bandgap semiconductor of 2.60 eV. In the framework of many-body approach, by solving the Bethe–Salpeter equation (BSE), dielectric properties of crystalline o-phenanthroline were studied and compared with phenanthrene. Highly anisotropic components of the imaginary part of the macroscopic dielectric function in o-phenanthroline show four main excitonic features in the bandgap region. In comparison to phenanthrene, these excitons occur at lower energies. Due to smaller bond lengths originated from the polarity nature of bonds in presence of nitrogen atoms, denser packing, and therefore, a weaker screening effect, exciton binding energies in o-phenanthroline were found to be larger than those in phenanthrene. Our results showed that in comparison to the independent-particle picture, excitonic effects highly redistribute the oscillator strength.

Sign in / Sign up

Export Citation Format

Share Document