Insight into the optoelectronic and thermoelectric nature of NaLiX (X = S, Se, Te) novel direct bandgap semiconductors: a first-principles study

Abstract

In the present work, an inclusive study was carried out about the structural, optoelectronic, and thermoelectric nature of ternary type novel NaLiX (X = S, Se, Te) Chalcogenides. The WC-GGA...

Investigating the Optoelectronic and Thermoelectric Properties of CdTe Systems in Different Phases: A First-Principles Study

“…The formation energy values for these studied phases are much consistent in terms of the convex hull that was near the composition of interest. 37 − 40 Figure 2 a–c shows plots of the phonon dispersions for the studied phases by employing the CASTEP package 37 which also works under the framework of DFT. The stable nature of these studied phases was predicted and confirmed from the phonon dispersion calculations.…”

Computational evaluation of novel barium zinc chalcogenides Ba2ZnCh3 (Ch = S, Se, Te) for advanced optoelectronic applications

“…The calculated ground state energies for Ba 2 ZnS 3 , Ba 2 ZnSe 3 , and Ba 2 ZnTe 3 are 67.156 (a.u), 67.214 (a.u), and 67.347 (a.u), respectively. When moving from Ba 2 ZnS 3 to Ba 2 ZnTe 3 , the chalcogen radii effectively affect the lattice parameter “ c ”, and a considerably higher difference in “ c ” is concluded compared to the paramete 1–54 r “ a ”. A useful relationship was discovered between the formation energy and the degree of ionicity between the Zn–Ch bonds, which suggests that lesser formation energies, weaker would be the ionic bonds.…”

“…[1][2][3][4] Considerable efforts are being carried out to discover novel and fascinating visible-light harvesting materials that could improve the solar cells' proficiency. [5][6][7][8] Due to their remarkable electronic and optical properties, these metal-based chalcogenides attracted researcher attention specifically for solar energy conversion. 9,10 Several experimental and theoretical explorations have been performed to study these chalcogenide materials that enhance the performance of devices along with the discovery of some novel materials, which vary in terms of their toxicity, stability in their electronic structure, cost, and capacity to interact efficiently with the light energy.…”

First-Principles Investigation of Novel Alkali-Based Lead-Free Halide Perovskites for Advanced Optoelectronic Applications

“…The BoltzTrap method was additionally used to compute the thermoelectric characteristics. 43 Onsager equations and the Boltzmann Transport Theory are used to get the significant thermoelectric properties:…”

“…The orthorhombic structure of our examined halide-type materials is depicted in Figure together with the computed unit cell structure. The BoltzTrap method was additionally used to compute the thermoelectric characteristics . Onsager equations and the Boltzmann Transport Theory are used to get the significant thermoelectric properties: The variables that replicate the gradient of temperature, electrical conductivity, Seebeck coefficient, and external electric field are ∇ T , σ, S , and E 0 respectively.…”