Related papers: Novel Porous Aluminum Nitride Monolayer Structures…
Today, 2D semiconductor materials have been extended into the nitrogen group: phosphorene, arsenene, antimonene and even nitrogene. Motivated by them, based upon first-principles density functional calculations, we propose a new…
The structural, electronic, and optical properties of flat and buckled AlN monolayers are investigated using first-principles approaches. The band gap of a flat AlN monolayer is changed from an indirect one to a direct one, when the planar…
The Janus structure, by combining properties of different transition metal dichalcogenide (TMD) monolayers in a single polar material, has attracted increasing research interest because of their particular structure and potential…
N-graphdiyne monolayers, a set of carbon-nitride nanosheets, have been synthesized recently through the polymerization of triazine- and pyrazine-based monomers. Since the two-dimensional nano-structures are mainly composed of light-weight…
Motivated by a recent experiment that reported the successful synthesis of hexagonal (h) AlN [Tsipas et al. Appl. Phys. Lett. 103, 251605 (2013)] we investigate structural, electronic and vibrational properties of bulk, bilayer and…
Efficient solid-state photon emitters with longer operating lifetimes in the ultraviolet (UV) wavelength range are crucial for optoelectronic devices. However, finding suitable material candidates has been a significant challenge. Here, we…
The interactions between different layers in van der Waals heterostructures have a significant impact on the electronic and optical characteristics. By utilizing the intrinsic dipole moment of Janus transition metal dichalcogenides (TMDs),…
We studied the magnetic properties of ferromagnetic-semiconductor composites based on nickel and porous-GaN, motivated by the effort to couple magnetic and semiconductor functionality. Nickel-infiltrated and nickel-coated (laminated…
The stability and electronic structure of a single monatomic Al wire has been studied using the ab initio pseudopotential method. The Al wire undergoes two structural rearrangements under compression, i.e., zigzag configurations at angles…
Searching for materials with single atom-thin as well as planar structure, like graphene and borophene, is one of the most attractive themes in two dimensional materials. Herein, using density functional theory calculations, we have…
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.…
Identifying applicable anode materials is a significant task for Li- and Na-ion battery (LIB and NIB) technologies. We propose the GaN monolayer (2D GaN) can be a good anode candidate. The GaN monolayer manifests stable Li/Na adsorption and…
Aluminum nitride (AlN) is an extremely promising material for integrated photonics because of the combination of strong \c{hi}2 and \c{hi}3 nonlinearities. However, the intrinsic hardness of the material and charging effects during electron…
This study comprehensively examined the structural, electronic, electrochemical, and energy storage properties of boron-vacancy induced porous boron nitride monolayers (BN:VB) as multifunctional materials, anodes for MIBs and H2 storage…
The mobility of graphene is very high because the quantum Hall effects can be observed even at room temperature. Graphene has the potential of the material for novel devices because of this high mobility. But the energy gap of graphene is…
A two-dimensional (2D) monolayer of a novel ternary nitride Zn2VN3 is computationally designed, and its dynamical and thermal stability is demonstrated. A synthesis strategy is proposed based on experimental works on production of ternary…
We use large scale ab-initio calculations to describe electronic structures of graphene, graphene nanoribbons, and carbon nanotubes periodically perforated with nanopores. We disclose common features of these systems and develop a unified…
Carbon nitride two-dimensional (2D) materials are among the most attractive class of nanomaterials, with wide range of application prospects. As a continuous progress, most recently, two novel carbon nitride 2D lattices of C3N5 and C3N4…
Atomic layer deposition (ALD) is an essential tool in semiconductor device fabrication that allows the growth of ultrathin and conformal films to precisely form heterostructures and tune interface properties. The self-limiting nature of the…
The electronic and the optical properties of metallic nitride (MN) monolayers are studied using a DFT formalism. In most of these monolayers, the electron density of the metallic atoms is much higher than that of the nitride atoms, and…