Enhanced photocatalytic performance of a stable type–II PtSe 2/GaSe van der Waals heterostructure
In this investigation, the structural, electronic, and optical properties of two-dimensional van
der Waals heterostructure (vdwHS) PtSe2/GaSe with three different configurations have …
der Waals heterostructure (vdwHS) PtSe2/GaSe with three different configurations have …
First-principles calculations to investigate structural and electronic properties of novel halides ZrIX (X= Cl, Br) for photovoltaic application
In order to meet the increasing need for proficient photovoltaic materials, the electronic,
structural, optical, and photovoltaic performance of ZrX 2 (X= Cl, Br, I) and ZrIX (X= Cl, Br) …
structural, optical, and photovoltaic performance of ZrX 2 (X= Cl, Br, I) and ZrIX (X= Cl, Br) …
A study of 2D GeI2/InTe van der Waals hetero bilayer as a photocatalyst material
The computational study of the van der Waals hetero (vdW) bilayer GeI 2/InTe has been
carried out in present study. The isolated monolayer GeI 2 and InTe have been studied first …
carried out in present study. The isolated monolayer GeI 2 and InTe have been studied first …
A theoretical investigation on optoelectronic and photocatalytic behaviour of Janus X-Ga-Al-Y (X, YS and Te) monolayers
The structural, electronic, and optical characteristics of hexagonal Janus X-Ga-Al-Y (X,
Ydouble bondS and Te) monolayers have been assessed within the theoretical framework …
Ydouble bondS and Te) monolayers have been assessed within the theoretical framework …
Pressure induced structural, electronic and optical properties of Sc2CBr2 MXene monolayer: a density functional approach
Current study theoretically examines the pressure induced structural stability, modulation in
bandgap, optical properties and work function of Sc 2 CBr 2 monolayer. The phonon …
bandgap, optical properties and work function of Sc 2 CBr 2 monolayer. The phonon …
A computational study on strain dependent photocatalytic activity of Janus Ga-Al-X-Se (X= S and Se) monolayers
The use of photocatalytic two-dimensional material for water splitting emerges as a
significant technology in the field of green energy. Considering this viewpoint, the …
significant technology in the field of green energy. Considering this viewpoint, the …
A computational study of 2D group-III ternary chalcogenide monolayer compounds MNTe2 (M, N= In, Ga, Al)
First principle calculations of novel two-dimensional (2D) group-III ternary chalcogenide
monolayer (G3TCM) compounds have been carried out using density functional theory. The …
monolayer (G3TCM) compounds have been carried out using density functional theory. The …
A comparative study of structural, mechanical, electronic and optical properties of InTe monolayer & homo-bilayer
We have done a comparative study between InTe monolayer and van der Waals homo-
bilayer. Four different stacking AA, AAʹ, AB, ABʹ are taken into consideration in which …
bilayer. Four different stacking AA, AAʹ, AB, ABʹ are taken into consideration in which …
Optoelectronic and photocatalytic behaviour of a type-II GaAlS2/HfS2 heterostructure: ab initio study
Theoretical examination based on first principle computation has been conducted for van
der Waals heterostructure (vdwHS) GaAlS 2/HfS 2 including structural, optoelectronic and …
der Waals heterostructure (vdwHS) GaAlS 2/HfS 2 including structural, optoelectronic and …