1. Screening the structural, optoelectronic and thermoelectric features of novel inverse perovskites X3MgNa (X= Cl, Br and I): A theoretical investigation.
- Author
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Nazir, Abrar, Khera, Ejaz Ahmad, Manzoor, Mumtaz, A. Ghfar, Ayman, Kumar, Yedluri Anil, Ullah, Hamid, and Sharma, Ramesh
- Subjects
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ELECTRONIC band structure , *HEAT of formation , *ENERGY levels (Quantum mechanics) , *PEROVSKITE , *CONDUCTION bands , *OPTOELECTRONICS , *ELECTRONIC spectra - Abstract
The structural, optoelectronic, and transport features of novel X 3 MgNa (X = Cl, Br, and I) antiperovskites compounds are revealed by using the density functional theory. The structural stability of all of the compounds under consideration has been verified by using the Birch-Murnaghan equations of states, which indicate that all compounds have structural stability due to ground-state energy levels being negative. The electronic band structure and TDOS results reveal that the electronic band gap of Cl 3 MgNa is 4.22 eV, Br 3 MgNa is 2.18 eV, and I 3 MgNa is zero eV. The partial density of state PDOS results demonstrate that the formation of the conduction and valence bands is due to the hybridization of Cl- 3p , Br- 4p , Na-3p, and I- 5p states. In terms of optical results, reverse perovskite with Br as a cation has shown much better optical conductivity in the ultraviolet range. Therefore, Br 3 MgNa is a potential candidate among all the compounds for optoelectronic-based applications. The Boltztrap code, which is patched with WEIN2K code, has been used to compute the thermoelectric characteristics of the examined compounds. Br 3 MgNa has a greater power factor, a high electrical conductivity, and a figure-of-merit; ZT approaches unity, indicating a promising option for thermoelectric applications. • X 3 MgNa (X = Cl, Br, and I) antiperovskites compounds were studied by FPLAPW method for photovoltaic and thermoelectric properties. • To analyze the structural,dynamical stability and thermodynamic stability by tolerance factor, phonon dispersion, cohesive energy, and enthalpy of formation. • High absorption coefficients in the ultraviolet (UV) range and low reflectivity are highly valuable for optoelectronic applications. • The Br 3 MgNa is the best material due to its high figure of merit and power factor. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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