Related papers: Optical characterization of platinum-halide ladder…
We propose a new layered-ternary Ta4SiC3 with two different stacking sequences ({\alpha}- and {\beta}-phases) of the metal atoms along c axis and study their structural stability. The mechanical, electronic and optical properties are then…
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…
We study possible superconducting states in transition metal dichalcogenide (TMD) monolayers, assuming an on-site pairing potential that includes both intra- and inter-orbital terms. We find that if the mirror symmetry with respect to the…
Using the Hubbard Hamiltonian for transition metal-3d and oxygen-2p states with perovskite geometry, we propose a new scaling procedure for a nontrivial extension of these systems to large spatial dimensions $D$. The scaling procedure is…
Atomically thin crystals of transition metal dichalcogenides (TMDs) host excitons with strong binding energies and sizable light-matter interactions. Coupled to optical cavities, monolayer TMDs routinely reach the regime of strong…
Using the transfer matrix method, we study the conductance of the chiral particles through a monolayer graphene superlattice with long-range correlated disorder distributed on the potential of the barriers. Even though the transmission of…
In optoelectronic applications, metal halide perovskites (MHPs) are compelling materials because of their highly tuneable and intensely competitive optical properties. Colloidal synthesis enables the controlled formation of various…
Based on a symmetry argument, we systematically reveal Hartree-Fock broken-symmetry solutions of the one-dimensional two-band extended Peierls-Hubbard model. Performing numerical investigations as well, the possibility of novel density-wave…
In this work we study theoretically the axial spectral asymmetry of a 1D periodic multilayer systems composed by hybrid two-layers (isotropic/anisotropic) and for photon energies close to the electronic energy gaps of semiconductors…
Due to the absence of interlayer coupling and inversion symmetry, transition metal dichalcogenide (MX$_2$) semiconductor monolayers exhibit novel properties that are distinctly different from their bulk crystals such as direct optical band…
We present a comprehensive study of the band alignments of two-dimensional (2D) semiconducting materials and highlight the possibilities of forming momentum-matched type I, II and III heterojunctions; an enticing possibility being atomic…
In this manuscript, recent theoretical investigations by the authors in the area of oxide multilayers are briefly reviewed. The calculations were carried out using model Hamiltonians and a variety of non-perturbative techniques. Moreover,…
Using first-principles variable-composition evolutionary methodology, we explored the high-pressure structures of beryllium hydrides between 0 and 400 GPa. We found that BeH$_2$ remains the only stable compound in this pressure range. The…
In this study, a tight-binding model on square octagon lattice with nearest-neighbour and next-nearest-neighbour hoppings is considered. The system is topologically trivial although it exhibits quadratic band-touching points in its…
Using first principles calculations, this work investigates the suitability of diamond/c-BN heterojunctions for high frequency, high power device applications. The key quantities of band offsets and interface charge polarization are…
We introduce and study a minimum two-orbital Hubbard model on a triangular lattice, which captures the key features of both the trilayer ABC-stacked graphene-boron nitride heterostructure and twisted transition metal dichalcogenides in a…
Structural analysis of a layered manganese tungstate diaminoalkane hybrid series suggests that this compound forms a spin-5/2 spin-ladder structure. We use X-ray diffraction, electron microscopy and x-ray absorption spectroscopy results to…
The coexistence and competition of superconductivity and magnetism can lead to a variety of rich physics and technological applications. Recent discovery of atomic-layer superconductors and self-assembly of magnetic molecules on solid…
In this review, we present a comprehensive overview of superconductivity in electron-doped metal nitride halides $M$N$X$ ($M$ = Ti, Zr, Hf; $X$ = Cl, Br, I) with layered crystal structure and two-dimensional electronic states. The parent…
Moir\'e patterns with a superlattice potential can be formed by vertically stacking two layered materials with a relative twist or lattice constant mismatch. The moir\'e superlattice can generate flat bands that result in new correlated…