Effect of Hydrogen concentration on the structural, electronic and optical properties of 2D monolayer MXenes: DFT study

A bicomponent synergistic MoxW1−xS2/aluminum nitride vdW heterojunction for enhanced photocatalytic hydrogen evolution: a first principles study

“…To calculate the optical properties of Mo x W 1− x S 2 /AlN heterojunctions at different ratios, their frequency-dependent dielectric matrices were calculated using the Fermi golden rule under the dipole approximation. 72–75 The imaginary part ε 2 (ℏ ω ) of the dielectric function caused by the direct interband transition is given by the formula: ω represents the photon frequency, Ω represents the unit cell volume, u defines the polarization vector of the incident electric field, and v and c represent the valence band and the conduction band, respectively. The real part ε 1 ( ω ) of the dielectric function is obtained by the Kramers–Kronig transformation of ε 2 ( ω ).…”

Machine learning approach on the prediction of mechanical characteristics of pristine, boron doped and nitrogen doped graphene

“…Due to its exceptional mechanical and electrical capabilities, graphene is a strong contender for uses in electromechanical devices and flexible electronics [9,11,12]. Despite the fact that band-gap is crucial to regulate the electronic properties, graphene has an electronic structure with no band-gap [13][14][15].…”