Exploring the structural stability, electronic and thermal attributes of synthetic 2D materials and their heterostructures

Based on first-principles calculations, we have investigated the structural stability, electronic structures, and thermal properties of the monolayer XSi2N4 (X = Ti, Mo, W) and their lateral (LH) and vertical heterostructures (VH). We find that these heterostructures are energetically and dynamically stable due to high cohesive and binding energies, and no negative frequencies in the phonon spectra. The XSi2N4 (X = Ti, Mo, W) monolayers, the TiSi2N4/MoSi2N4-LH, MoSi2N4/WSi2N4-LH, and MoSi2N4/WSi2N4-VH possess a semiconducting nature with an indirect band gap ranging from 0.30 to 2.60 eV. At room temperature, the Cv values are found to be between 100 and 416 JK−1mol −1 for the monolayers and their heterostructures, suggesting the better ability to retain heat with respect to transition metal dichalcogenides. Our study unveils the excellent attributes of XSi2N4 2D monolayers and their heterostructures, proposing them as potential candidates in nanoelectronics and thermoelectric applications.