Related papers: Towards Obtaining 2D and 3D and 1D PtPN with Penta…
Traditional self-assembly methods often rely on densely packed colloidal crystalline structures and have inherent limitations in generating materials with isotropic photonic bandgaps (PBG). This study explores the photonic properties of…
Van der Waals (vdW) heterostructures, which combine bi-dimensional materials of different properties, enable a range of quantum phenomena. Here, we present a comparative study between the electronic properties of mono- and bi-layer of…
Polyaniline and graphene nanoplatelets (PANI-GNP) nanocomposites are synthesized by in situ oxidative polymerization of polyaniline using an oxidizing agent, ammonium peroxy disulphate (APS). The mass of GNP in the nanocomposites varied by…
The connectivity and inherent frustration of the kagome lattice can produce interesting electronic structures and behaviors in compounds containing this structural motif. Here we report the properties of Pt3X2 (X = In and Tl) that adopt a…
Monolayer PbSe has been predicted to be a two-dimensional (2D) topological crystalline insulator (TCI) with crystalline symmetry-protected Dirac-cone-like edge states. Recently, few-layered epitaxial PbSe has been grown on the SrTiO3…
The phonon properties, electronic structures and optical properties of novel carbon allotropes, such as monolayer penta-graphene (PG), double-layer PG and T12-carbon, were explored by means of first-principles calculations. Results of…
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…
We present a new approach to quantifying pole parameters of single-channel processes based on a Laurent expansion of partial-wave T-matrices in the vicinity of the real axis. Instead of using the conventional power-series description of the…
In this paper we analyze the band-structure of two-dimensional (2D) halide perovskites by considering structures related to the simpler case of the series, (BA)$_2$PbI$_4$, in which PbI$_4$ layers are intercalated with butylammonium…
Machine learning techniques are utilized to estimate the electronic band gap energy and forecast the band gap category of materials based on experimentally quantifiable properties. The determination of band gap energy is critical for…
We present PYATB, a Python package designed for computing band structures and related properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is directly obtained after conducting self-consistent calculations…
We have investigated the effects of number of layers on the structural, vibrational, electronic and optical properties of $\alpha$-PbO using first principles calculations. Our theoretical calculations have shown that four Raman active modes…
Using full-potential density functional calculations within local density approximation (LDA), we found mechanically tunable band-gap in ZnO monolayer (ML-ZnO) in graphene-like honeycomb structure, by simulated application of in-plane…
Recently experiments showed that nodal structural defects are readily formed in the synthesis of single-walled carbon nanotubes (SWNTs) and consequently, SWNTs are likely to deviate from well-defined seamless tubular structures. Here, using…
We present a combined experimental and theoretical study of monolayer VTe2 grown on highly oriented pyrolytic graphite by molecular-beam epitaxy. Using various in-situ microscopic and spectroscopic techniques, including scanning tunneling…
By taking account of the electric-field-induced charge screening, a self-consistent calculation within the framework of the tight-binding approach is employed to obtain the electronic band structure of gated multilayer phosphorene and the…
Starting from a single layer of NbS$_2$ grown on graphene by molecular beam epitaxy, the single unit cell thick 2D materials Nb$_{5/3}$S$_3$-2D and Nb$_2$S$_3$-2D are created using two different pathways. Either annealing under…
The versatile range of applications for two-dimensional (2D) materials has encouraged scientists to further engineer the properties of these materials. This is often accomplished by stacking layered materials into more complex van der Waals…
A newly synthesized layered material C2N was investigated based on many- body perturbation theory using GW plus Bethe-Salpeter equation approach. The electronic band gap was determined to be ranging from 3.75 to 1.89 eV from monolayer to…
A novel continuous-compositional spread technique based on the non-uniformity of the deposition rate typically observed in Pulsed Laser Deposition (PLD) is introduced. The approach uses the spatial variations in the deposition-rate…