First-principles study on the structural, electronic and optical properties of vacancy-ordered double perovskites Cs2PtI6 and Rb2PtI6

Computational study of the fundamental properties of Zr-based chalcogenide perovskites for optoelectronics

“…Based on the density functional perturbation theory (DFPT), 48 dynamic stability was evaluated by calculating the phonon dispersion curves with the help of the PHONOPY code when a conventional cell was used with the 7 × 6 × 7 k -point grid. The frequency dependent optical absorption coefficient α ( ω ) can be deduced by equation , 49 where ω is the photon frequency and ε 1 ( ω ) and ε 2 ( ω ) represent the real and imaginary parts of the dielectric function, respectively. The electronic, optical, and elastic properties were post-processed using VASPKIT 50 and the optimized crystal structure was visualized by VESTA.…”

“…, 49 where o is the photon frequency and e 1 (o) and e 2 (o) represent the real and imaginary parts of the dielectric function, respectively. The electronic, optical, and elastic properties were post-processed using VASPKIT 50 and the optimized crystal structure was visualized by VESTA.…”

Discovering the desirable physical properties of arsenic compounds AB2As2 and their alloys: a theoretical study

“…The dielectric function ε ( ω ) is described by the following relationship: 52 ε ( ω ) = ε 1 ( ω ) + iε 2 ( ω )where ε 1 ( ω ) and ε 2 ( ω ) represent the real and imaginary parts of the complex ε ( ω ), respectively. The optical absorption coefficient α ( ω ) is further computed by using the following equation: 53 where ω and c are the frequency and the speed of light, respectively. The ε 1 ( ω ) and ε 2 ( ω ) curves of Ca-based and Sr-based arsenic compounds are illustrated in Fig.…”

Understanding the Electronic Structure and Optical Properties of Vacancy-Ordered Double Perovskite A2BX6 for Optoelectronic Applications

“…In particular, the dye-sensitized solar cell based on Cs 2 SnI 6 has a photoelectric conversion efficiency of 4.23%, and there is still much room for improvement in the future. Zhao et al employed DFT-based first-principles calculations to investigate the electronic structure and optical features of inorganic A 2 PtI 6 (A = Rb or Cs) compounds . In addition to their optimum band gap values of 1.15 and 1.29 eV, these compounds exhibit excellent light absorption, making them suitable for photovoltaic applications.…”

“…Zhao et al employed DFT-based first-principles calculations to investigate the electronic structure and optical features of inorganic A 2 PtI 6 (A = Rb or Cs) compounds. 25 In addition to their optimum band gap values of 1.15 and 1.29 eV, these compounds exhibit excellent light absorption, making them suitable for photovoltaic applications. Another study has examined the electronic and transport characteristics of Cs 2 PtI 6 for its potential applications as a favorable thermoelectric material.…”