A DFT study of structural and thermal properties of 2D layers

Two‐dimensional (2D) materials are known to owe exceptional properties which are prerequisites for the future applications. Despite significant efforts and unprecedented achievements to realize resourceful beyond‐graphene 2D materials, the comprehensive knowledge on such materials is lacking due to which several device grade applications are still in pipeline. This work was carried out with motivation to investigate the thermal stability of contemporary 2D monolayered materials including graphene, borophene, aluminene, germanene, BN, SiC and MoS2 using Molecular Dynamics simulations. The thermal broadening, bond breakage and bond formation for the slabs are analyzed on the basis of radial distribution function (RDF). It is found that several materials out of the list are capable to withstand high temperatures depicting the essential thermal stability. The values of thermal stability of the materials were compared by plotting the temperature and energy curves whereas phase transition temperature and heat capacity of the slabs were found by taking germanene as benchmark. The phase transition temperatures are found as 4510 K, 2273 K, 933 K, 1670 K, 3246 K, 4050 K, and 1460 K for graphene, borophene, aluminene, germanene, BN, SiC, and MoS2 respectively. Structural and thermal properties of popular 2D‐materials were investigated by employing Molecular Dynamics to use these materials in high temperature applications. Bond formation, bond breakage and thermal broadening through Radial Distribution Function were analyzed. A comparison in thermal stability was carried out by plotting temperature dependent energy curves and calculating the phase‐transition temperature. The stability trend was found as Graphene > 2H‐SiC > h‐BN > Borophene > Germanene > 2h‐MoS2 > Aluminene.