Pressure induced electronic, optical and thermoelectric properties of cubic SrZrO3: DFT investigation

Examining computationally the structural, elastic, optical, and electronic properties of CaQCl3 (Q = Li and K) chloroperovskites using DFT framework

“…Perovskites have drawn a lot of interest because of their important applications in optical devices, [1][2][3] energy storage, 4 and semiconducting industries. [5][6][7][8][9] Researchers in materials science have studied the perovskite materials using DFT [10][11][12][13] and a wide variety of substances are found in the perovskites family, ranging from insulators to superconductors and from diamagnetic to colossal magnetoresistive (CMR) substances. Perovskite materials are also preferred as lens materials since they do not exhibit the birefringence that makes lens design challenging.…”

Ultra-violet to visible band gap engineering of cubic halide KCaCl3 perovskite under pressure for optoelectronic applications: insights from DFT

“…35 The rst-principle calculations were successfully implemented to cubic perovskite compounds to analyze different physical properties. [35][36][37][38][39][40][41][42][43][44][45][46][47][48][49][50][51][52][53][54] The substitution of element, 35,36 doping, 10,37,38 or applying hydrostatic pressure [39][40][41][42][43][44][45][46][47][48][49][50][51][52][53] can change the physical properties of cubic perovskites.…”

“…37,38 Furthermore, using hydrostatic pressure to alter the band gap from indirect to direct proved benecial, as seen in a number of cubic perovskites. [39][40][41][42][43][44] The band gap of halide cubic perovskites CsBX 3 (B ¼ Sn, Ge; X¼ Cl, Br) was decreased to zero by applying external pressure, resulting in a semiconductor to metallic transition. [45][46][47][48][49] The rst-principle investigations under hydrostatic pressure have also been done for Ca based cubic alkali halide perovskites KCaX 3 (X ¼ F, Cl) 50,51 and ACaF 3 (A ¼ Rb, Cs).…”

Quantum Mechanical Investigation of the Structural Stability, pressure-induced Thermoelectric response, Electronic and optical behavior of SrZrO3 under Extreme Conditions

“…These variables thereby forecast a material's thermoelectric properties. Although many ceramics, semimetals, nanocomposite materials, and semiconductors have been used for thermoelectric applications, a thorough literature review reveals that the aforementioned perovskites have not yet undergone analysis to determine their static thermoelectric nature to the level that is currently presented [24,25].…”