Related papers: Novel Porous Aluminum Nitride Monolayer Structures…
Three two-dimensional phosphorus nitride (PN) monolayer sheets (named as $\alpha$-, $\beta$-, and $\gamma$-PN, respectively) with fantastic structures and properties are predicted based on first-principles calculations. The $\alpha$-PN and…
The existence of a new two dimensional CN2 structure was predicted using ab-initio molecular dynamics (AIMD) and density-functional theory calculations. It consists tetragonal and hexagonal rings with C-N and N-N bonds arranged in a…
Due to the wide range of possible applications, atomically thin two-dimensional heterostructures have attracted much attention. In this work, using first-principles calculations, we investigated the structural and electronic properties of…
Atomically thin materials exhibit electronic and optical properties distinct from their three-dimensional counterparts. For metals, particularly gold, monolayer studies remain largely unexplored due to fabrication and characterisation…
Based on density functional theory (DFT), we performed first-principle studies on the electronic structure, magnetic state and optical properties of two-dimensional (2D) transition-metal phosphorous trichalcogenide MnPX$_3$ (X=S and Se).…
Topological semimetal phases in two-dimensional (2D) materials have gained widespread interest due to their potential applications in developing nanoscale devices. Despite the prediction of the Dirac/Weyl points in a wide variety of 2D…
Based on the group structure search method of first principles, MnB, MnB2, and MnB6 monolayer two-dimensional systems were designed and their structure, stability, electronic properties, as well as performance as anodes for sodium-ion…
The electronic properties of ultrathin crystals of molybdenum disulfide consisting of N = 1, 2, ... 6 S-Mo-S monolayers have been investigated by optical spectroscopy. Through characterization by absorption, photoluminescence, and…
We examine the structural properties of free standing II-VI and III-V semiconductors at the monolayer limit within first principle density functional theory calculations. A non-polar buckled structure was found to be favoured over a polar…
Transition metal dichalcogenides (TMD) monolayers, holding potential as good sunlight absorbers, are promising materials for next-generation optoelectronic devices. They may enable ultrathin photovoltaic(PV) devices thanks to their…
The structural, electronic, and dielectric (optical) properties of graphene-like 2D MgO monolayer have been explored through first-principles calculations under bi-axial tensile and compressive mechanical strain within a range of -10% to…
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,…
The electronic, the thermal, and the optical properties of hexagonal MgX monolayers (where X=C, N, and O) are investigated via first principles studies. Ab-initio molecular dynamic, AIMD, simulations using NVT ensembles are performed to…
Two-dimensional (2D) ferromagnetic materials present promising candidates for spintronic devices, and the half-metallic materials with 100% spin polarization at Fermi energy level are highly desired for many spin-based devices. 2D Janus…
The existence of two novel hybrid two-dimensional (2D) monolayers, 2D B3C2P3 and 2D B2C4P2, has been predicted based on the density functional theory calculations. It has been shown that these materials possess structural and thermodynamic…
In recent years, aluminum nitride (AlN) has emerged as an attractive material for integrated photonics due to its low propagation losses, wide transparency window, and presence of both second- and third-order optical nonlinearities.…
In the purpose of expanding the family of two-dimensional materials, we predict the existence of two-dimensional octa-structure of nitrogen group elements that are composed of squares and octagons in first-principle method based on density…
Benefited from the advantages on environmental benign, easy purification, and high thermal stability, the recently synthesized two-dimensional (2D) material MoN2 shows great potential for clean and renewable energy applications. Here,…
Beryllium polynitrides, BeN4 is a novel layered material, which has been most recently fabricated under high pressure (Phys. Rev. Lett. 126(2021), 175501). As a new class of 2D materials, in this work we conduct first-principles…
As a way to further improve the electronic properties of group V layered semiconductors, we propose to form in-layer 2D heterostructures of black phosphorus and grey arsenic. We use \textit{ab initio} density functional theory to optimize…