Study of mechanical, optical, and thermoelectric characteristics ofBa₂XMoO₆(X = Zn, Cd) double perovskite for energy harvesting

Abstract

The double perovskites are become the emerging aspirant to fulfill the demand of energy. Therefore, the optoelectronic, elastic and transport characteristics of Ba2XMoO6 (X = Zn, Cd) are addressed systemically. The elastic constants show the mechanical stability. The nature of Ba2ZnMoO6 is brittle and Ba2CdMoO6 is ductile with large values of Debye temperature covalent bonding. The electronic band structures exhibit band gaps of 2.81 and 2.98 eV, which increase their importance for optoelectronic applications. The absorption of light energy, optical loss, refractive index, polarization of light energy are addressed in the energy range zero to 14 eV. Furthermore, thermoelectric characteristics are computed against chemical potentials at 300, 600, and 900 K. The chemical potential decides the p‐type nature, with holes as majority carriers. The increasing temperature increases the power factor and figure of merit. Therefore, the optoelectronic and thermoelectric characteristics reveals the importance of studied DPs for energy applications.

Studies on Optoelectronic and Transport Properties of XSnBr3 (X = Rb/Cs): A DFT Insight

“…The good value of B is used to estimate the good crystal strength of the XSnBr 3 (X = Rb/Cs). The significant value of G, as shown in Table 2, supports their ability to subsequently flex transversely [46,47]. Young's modulus (E) and Poisson's ratio (σ) are calculated using the following formulas, σ = 3B 0-E/6B and E = 9BG/3B + G. Table 2 displays the expected values for E and σ.…”

First‐principles calculations to investigate structural, electronic, optical, and transport properties of half‐Heusler VFeZ (Z = N and P) compounds

“…Table 3 shows the effective masses of electrons and holes for VFeZ (Z = N and P). The predicted effective mass values explain that the studied perovskite compounds have less effective masses of carriers (electron and hole) [67]. The reduced effective mass is extremely valuable for solar materials since it enables carriers mobilize smoother.…”

Investigation of ultra wide bandgap Flouro-perovskite materials RBeF3 (R K and Li) for smart window applications: A DFT study

“…More details about the originality of the relating strength can be found in Poisson's ratio (α), a measure of joining power, than in any other flexible assets. With covalent substances, the Poisson ratio (α) is the least (α < 0.1); for ionic substances, the usual value is α = 0.26 [ [44] , [45] , [46] ]. Table 3 shows that the sum of all substances' values is less than 0.26, indicating that all of our compounds have a mixture of ionic and covalent bonds.…”