Related papers: Tuning electronic and optical properties of free-s…
Group IV and V monolayers are very crucial 2D materials for their high carrier mobilities, tunable band gaps, and optical linear dichroism. Very recently, a novel group IV-V binary compound, Sn2Bi, has been synthesized on silicon substrate,…
This study presents a comprehensive first-principles investigation of the structural, electronic and optical properties of monolayer \ch{Mo_{1-x}W_xS2} alloys, systematically exploring the full compositional range ($x=0$ to $1$) using…
We characterize the electronic structure and elasticity of monolayer transition-metal dichalcogenides MX2 (M=Mo, W, Sn, Hf and X=S, Se, Te) with 2H and 1T structures using fully relativistic first principles calculations based on density…
Structural, electronic, ferroelectric, and optical properties of two-dimensional (2D) BiN monolayer material with phosphorene-like structure are studied in terms of the density functional theory and modern Berry phase ferroelectric method.…
By performing density functional theory-based calculations, we investigate how hydrogen atom interacts with the surfaces of monolayer PbI2 and how one and two side hydrogenation modify its structural, electronic, and magnetic properties.…
We report the influence of uniaxial tensile mechanical strain in the range 0-2.2% on the phonon spectra and bandstructures of monolayer and bilayer molybdenum disulfide (MoS2) two-dimensional crystals. First, we employ Raman spectroscopy to…
Successful synthesis of the nitrogenated holey two-dimensional structures C2N (Nat. Commun. 2015, 6, 1-7) using simply wet-chemical reaction offer a cost-effective way to generate other 2D materials with novel optical and electronic…
Van der Waals heterostructures have recently garnered interest for application in high-performance photovoltaic materials. Consequently, understanding the basic electronic characteristics of these heterostructures is important for their…
Strain engineering, which aims to tune the bandgap of a semiconductor by the application of strain, has emerged as an interesting way to control the electrical and optical properties of two-dimensional (2D) materials. Apart from the changes…
In this work, the electrical properties of monolayer InSb in the presence of biaxial strain using density functional theory are investigated. Here, we first explore the band structure of InSb with and without spin-orbit coupling (SOC)…
In our previous study, we have predicted the novel two-dimensional honeycomb monolayers of pnictogen. In particular, the structure and properties of the honeycomb monolayer of nitrogen, which we call nitrogene, are very unusual. In this…
Group IV and V monolayers are the promising state-of-the-art 2D materials owing to their high carrier mobility, tunable bandgaps, and optical linear dichroism along with outstanding electronic and thermoelectric properties. Furthermore,…
Using first-principles full-potential density functional calculations, we predict that mechanically tunable band-gap is realizable in ZnS monolayer in graphene-like honeycomb structure by application of in-plane homogeneous biaxial strain.…
We demonstrate the continuous and reversible tuning of the optical band gap of suspended monolayer MoS2 membranes by as much as 500 meV by applying very large biaxial strains. By using chemical vapor deposition (CVD) to grow crystals that…
Employing density functional theory-based methods, we investigate monolayer and bilayer structures of hexagonal SnS$_{2}$, which is recently synthesized monolayer metal dichalcogenide. Comparison of 1H and 1T phases of monolayer SnS$_{2}$…
Due to the strong quantum confinement effect, few-layer {\gamma}-InSe exhibits a layer-dependent bandgap, spanning the visible and near infrared regions, and thus recently draws tremendous attention. As a two-dimensional material, the…
Photocatalytic water splitting is an effective way to obtain renewable clean energy. The challenge is to design tunable photocatalyst to meet the needs in different environments. At the same time, the oxygen and hydrogen evolution reactions…
We use the modified Becke-Johnson exchange potential (mBJ) with the spin-orbit coupling effect (SOC) to study effects of biaxial strain and local constant potential on electronic structure of monolayer SnSe. Our results show the fundamental…
We used first-principles calculations to investigate the laterally stitched monolayered MoSi2N4/XSi2N4 (X=W, Ti) 2D heterostructures. The structural stability of such heterostructures is confirmed by the phonon spectra exhibiting no…
Two-dimensional materials have attracted tremendous attention for their fascinating electronic, optical, chemical and mechanical properties. However, the band gaps of most 2D materials reported are smaller than 2.0 eV, which greatly…