scholarly journals Computational prediction of structural, electronic, and optical properties and phase stability of double perovskites K2SnX6 (X = I, Br, Cl)

RSC Advances ◽  
2020 ◽  
Vol 10 (1) ◽  
pp. 201-209 ◽  
Author(s):  
Un-Gi Jong ◽  
Chol-Jun Yu ◽  
Yun-Hyok Kye
Keyword(s):  
Optical Properties ◽  
Phase Stability ◽  
Computational Prediction ◽  
Double Perovskites ◽  
Band Structures ◽  
Electronic And Optical Properties

HSE + SOC were used to calculate the band structures of the cubic, tetragonal, and monoclinic phases of the double perovskites K2SnX6 (X = I, Br, Cl).

scholarly journals Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Muhammad Faizan ◽  
K. C. Bhamu ◽  
Ghulam Murtaza ◽  
Xin He ◽  
Neeraj Kulhari ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
First Principles ◽  
Density Functional ◽  
Perovskite Solar Cells ◽  
Dielectric Constants ◽  
Maximum Efficiency ◽  
Exchange Potential ◽  
Double Perovskites ◽  
Electronic And Optical Properties

AbstractThe highly successful PBE functional and the modified Becke–Johnson exchange potential were used to calculate the structural, electronic, and optical properties of the vacancy-ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; X = Cl, Br, and I) using the density functional theory, a first principles approach. The convex hull approach was used to check the thermodynamic stability of the compounds. The calculated parameters (lattice constants, band gap, and bond lengths) are in tune with the available experimental and theoretical results. The compounds, Rb2PdBr6 and Cs2PtI6, exhibit band gaps within the optimal range of 0.9–1.6 eV, required for the single-junction photovoltaic applications. The photovoltaic efficiency of the studied materials was assessed using the spectroscopic-limited-maximum-efficiency (SLME) metric as well as the optical properties. The ideal band gap, high dielectric constants, and optimum light absorption of these perovskites make them suitable for high performance single and multi-junction perovskite solar cells.

Pressure modulates the phase stability and physical properties of zinc nitride iodine

RSC Advances ◽  
2015 ◽  
Vol 5 (96) ◽  
pp. 78754-78759 ◽  
Author(s):  
Xiaofeng Li ◽  
Lin Xue ◽  
Lijuan Tang ◽  
Ziyu Hu
Keyword(s):  
Crystal Structure ◽  
Optical Properties ◽  
Physical Properties ◽  
Density Function ◽  
Phase Stability ◽  
Chemical Bonding ◽  
Metal Nitride ◽  
Electronic And Optical Properties ◽  
Zinc Nitride ◽  
Bonding Characteristics

To explore new stable phases in metal nitride halides, the structural, electronic and optical properties, and chemical bonding characteristics of Zn2NI under pressure were studied on the basis of crystal structure predicting evolution and density function calculations.

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