Semiconductor behavior of halide perovskites AGeX3 (A = K, Rb and Cs; X = F, Cl and Br): first-principles calculations

2019 ◽  
Vol 94 (4) ◽  
pp. 455-467 ◽  
Author(s):  
Mohammed Houari ◽  
Bouabdellah Bouadjemi ◽  
Slimane Haid ◽  
Mohamed Matougui ◽  
Tayeb Lantri ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Semiconductor Behavior ◽  
Halide Perovskites

scholarly journals First-principles calculations of structural and electronics properties of YInN alloy

DYNA ◽  
2021 ◽  
Vol 88 (217) ◽  
pp. 50-57
Author(s):  
Gladys Patricia Abdel Rahim Garzón ◽  
Jairo Arbey Rodriguez Martinez ◽  
María Guadalupe Moreno Armenta ◽  
Miguel Espitia Rico
Keyword(s):  
Phase Transition ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Stable Phase ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Technical Data ◽  
Structural And Electronic Properties ◽  
Semiconductor Behavior

We study the structural and electronic properties of YxIn1-xN in the concentrations x = 0, ¼, ½, ¾, and 1 in the B1, B2, B3 and B4 structures using density functional theory (DFT). The calculations show that for Y0.75In0.25N, the B1 structure is the most favorable energetically. It was determined that between  in the  supercell, the most energetically stable structure is the B3 phase. Additionally, between  concentrations x of Yttrium, the compound is most energetically favorable in the B4 phase. Technical data that are in agreement were recently reported by other authors. Finally, between 0.12 , the most stable phase is B1. Additionally, there is no phase transition between the four structures considered. The DOS and band structure show that Y0.75In0.25N in the B1 and B3 phases exhibits semiconductor behavior, with a direct gap of ~0.6 eV and ~0.7 eV, respectively while Y0.75In0.25N in the B4 phase has an indirect one of ~0.8 eV.

scholarly journals Ethylammonium as an alternative cation for efficient perovskite solar cells from first-principles calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (13) ◽  
pp. 7356-7361 ◽  
Author(s):  
Diwen Liu ◽  
Qiaohong Li ◽  
Kechen Wu
Keyword(s):  
Solar Cells ◽  
First Principles ◽  
Perovskite Solar Cells ◽  
First Principles Calculations ◽  
New Class ◽  
Photovoltaic Materials ◽  
Mixed Cation ◽  
Halide Perovskites ◽  
Lead Halide

Mixed-cation lead halide perovskites have emerged as a new class of promising photovoltaic materials for perovskite solar cells.

Potential thermoelectric materials CsMI3 (M = Sn and Pb) in perovskite structures from first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (103) ◽  
pp. 101552-101559 ◽  
Author(s):  
San-Dong Guo ◽  
Jian-Li Wang
Keyword(s):  
Thermoelectric Properties ◽  
Thermoelectric Materials ◽  
First Principles ◽  
Transport Theory ◽  
Phonon Transport ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
Halide Perovskites

The thermoelectric properties of halide perovskites CsMI3 (M = Sn and Pb) are investigated from a combination of first-principles calculations and semiclassical Boltzmann transport theory by considering both the electron and phonon transport.

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