First principles calculations were performed to systematically study the structural and
electronic properties of SF 6 decomposition gases (SO 2, HF, H 2 S, SOF 2 and SO 2 F 2) …

In this work, we investigate the electronic and optical properties of monolayer GeSe and the
possibility of enhancement the photocatalytic activities for the water splitting of monolayer …

We investigate the mechanical, electronic, and optical properties of monolayer GeX (X= S,
Se, and Te) with γ structure based on density-functional theory calculations. We find that the …

Monolayer germanium sulfide (GeS) has gained significant attention for its exceptional
anisotropic electronic conductance, notable excitonic effects, and wide range of …

Group IV monochalcogenides exhibit spontaneous polarization and ferroelectricity, which
are important in photovoltaic materials. Since strain engineering plays an important role in …

Using first-principles calculations, we investigated the electronic properties and band
alignment of monolayered group III monochalcogenides. First, we calculated the structural …

In this paper, the first‐principles calculations based on the Density Functional Theory (DFT)
have been used to study the effect of strain on the structural, electronic, optical and …

Using first-principles calculations, we study the structural, electronic and optical properties of
the monolayer, bilayer and trilayer germanium monosulfide GeS. The results reveal an …

In this work, first-principles calculations were employed to investigate the biaxial strain
effects on the electronic structure and optical properties of As 2 C 3 and AsMC 3 (M: Sb, Bi) …

In this work, we study the electronic, optical, and photocatalytic properties of fully
hydrogenated GeC monolayer under strain engineering and external electric field using first …