Bright future in optoelectronics, photovoltaics and thermoelectric using the double perovskites oxides BaSrMgB’O6 (B’=Te, W)

First-principles investigation of the structural stability, electronic, and thermodynamic properties of Ba2NaHaO6 (Ha = Cl, Br, I) periodate double perovskites

“…Further, the assumed volume-independent Poisson ratio is set equal to 0.25, a common value for Cauchy solids. 54 Lattice volumes and the Gibbs free energies at any i th input pressure P i and temperature T i can be calculated using the energy minimization procedure, as dened in eqn (7), applied over the non-equilibrium Gibbs function described in eqn (1). The computation starts from the calculation of the nonequilibrium Helmholtz free energy F * vib (V j ) for every j th nonequilibrium volume V j of the given crystal structure and subsequently calculated the non-equilibrium Gibbs function G * j for every V j by utilizing the corresponding DFT based static energy E static (V j ) at a given pressure P i and temperature T i from eqn (1).…”

“…Perovskite materials have signicantly grown in popularity due to their unique characteristics and potential applications in optoelectronics. [1][2][3][4] They can effectively absorb a wide range of light wavelengths, including visible and near-infrared spectrum, [5][6][7] and can harvest enormous energy for the power sector. 8,9 They have shown potential as high-performance materials for light emitting diodes (LEDs), lasers, photodetectors, photovoltaics, scintillators, transistors, etc.…”

A DFT study of optoelectronic, elastic and thermo-electric properties of the double perovskites Rb2SeX6 (X=Br,Cl)

“…Power factor defines the efficiency of a material for thermoelectric applications [39]. If a material has a high PF, it will extract heat effectively [69,70]. The plot of power factor versus temperature range of 150 -1300 K for Rb 2 SeX 6 (X Br,Cl) double perovskite materials using two different exchange correlation functionals are shown in Figure 18.…”