Band offset engineering in C-functionalized boronitrene

Sn3C2 monolayer with transition metal adatom for gas sensing: a density functional theory studies

“…This allows the computations to be tractable. This is in line with other previous studies [44][45][46].…”

First-principles investigation of potential water-splitting photocatalysts and photovoltaic materials based on Janus transition-metal dichalcogenide/WSe2 heterostructures

“…3,4 There are various kinds of two-dimensional (2D) materials. [5][6][7][8][9][10][11][12] Some of the most common 2D materials are transition metal dichalcogenides (TMDs), whose chemical composition is usually represented by MX 2 , and whose structure consists of one transition metal (M) atom layer sandwiched between two chalcogen (X) atom layers. [13][14][15] MX 2 monolayers have a direct band gap between 1.0 and 1.9 eV, 16,17 excellent carrier mobility, and a strong spin-orbit coupling (SOC) effect due to the d orbitals of the heavy metal atom.…”

Controlling the electronic and optical properties of HfS2 mono-layers via lanthanide substitutional doping: a DFT+U study

“…1,2 Other 2D materials have been studied both theoretically and experimentally in search of materials with superior or similar properties to graphene. [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18] These 2D materials offer unique and exotic properties due to their reduced dimensionality associated with quantum connement compared to their 3D counterparts. Amongst these class of 2D materials is the 2D transition metal dichalogenides (TMDCs) with chemical formula MX 2 (where M ¼ Ti, Mo, Nb, W, Hf, Re, etc.…”