2020/04/29 by Atanu Betal, Jayanta Bera, Betal, Atanu +3
Engineering · Materials Science · #2D Materials and Applications #Advanced Thermoelectric Materials and Devices #FOS: Physical sciences #Heusler alloys: electronic and magnetic properties #Materials Science (cond-mat.mtrl-sci) #Perovskite Materials and Applications
paper · pdf · doi:10.48550/arxiv.2004.13955
openalex publication_date 2020/04/29 · openalex created_date 2022/10/01 · openalex updated_date 2026/07/28
Two-dimensional (2D) metal halides have received more attention because of\ntheir electronic and optoelectronic properties. Recently, researchers are\ninterested to investigate the thermoelectric properties of metal halide\nmonolayers because of their ultralow lattice conductivity, high Seebeck\ncoefficient and figure of merit. Here, we have investigated thermoelectric and\noptoelectronic properties of XI2 (X=Sn and Si) monolayers with the help of\ndensity functional theory and Boltzmann transport equation. The structural\nparameters have been optimized with relaxation of atomic positions. Excellent\nthermoelectric and optical properties have been obtained for both SnI2 and\nSiI2 monolayers. For SnI2 an indirect bandgap of 2.06 eV was observed and\nthe absorption peak was found at 4.68 eV. For this the highest ZT value of 0.84\nfor p-type doping at 600K has been calculated. Similarly, for SiI2 a\ncomparatively low indirect bandgap of 1.63 eV was observed, and the absorption\npeak was obtained at 4.86 eV. The calculated ZT product for SiI2 was 0.87 at\n600K. Both the crystals having high absorbance and ZT value suggest that they\ncan be promising candidates for optoelectronic and thermoelectric devices.\n