Related papers: Structural, electronic, and optical properties of …
In this paper, we report the theoretical investigation and experimental realization of a new spin-gapless semiconductor (SGSs) compound CoFeMnSn belonging to the family of quaternary Heusler alloys. Through the use of several ground-state…
Half-metallic ferromagnets can produce fully spin-polarized conduction electrons and can be applied to fabricate spintronic devices. Thus, in this study, the electronic structure, magnetic properties, and optical properties of GaSb, which…
Hydrogenation has proven to be an effective tool to open the bandgap of graphene. In the present density functional study we demonstrate that single-side-hydrogenated graphene is a semiconductor with an indirect bandgap of 1.89 eV, in…
The properties of a semiconductor get drastically modified when the crystal point group symmetry is broken under an arbitrary strain. We investigate the family of semiconductors consisting of GaAs, GaSb, InAs and InSb, considering their…
Studying materials under extreme pressure in diamond anvil cells (DACs) is key to discovering new states of matter, yet no method currently allows the direct measurement of the electronic structure in this environment. Solid-state high…
The structural properties of the $Zn_xMg_{1-xS_ySe_{1-y}}$ solid solutions are determined by a combination of the computational alchemy and the cluster expansion methods with Monte Carlo simulations. We determine the phase diagram of the…
To fully explore exciton-based applications and improve their performance, it is essential to understand the exciton behavior in anisotropic materials. Here, we investigate the optical properties of anisotropic excitons in GeS encapsulated…
The electronic band structure of CaSnN$_2$ in the wurtzite-based $Pna2_1$ structure is calculated using the Quasiparticle Self-consistent (QS)GW$^{BSE}$ method, including ladder diagrams in the screened Coulomb interaction W$^{BSE}$ and is…
Si$_x$Ge$_{1-x-y}$Sn$_y$ ternary alloys are a candidate material system for use in solar cells and other optoelectronic devices. We report on the direct transition energies and structural properties of Ge-rich Si$_x$Ge$_{1-x-y}$Sn$_y$…
Density functional theory based study of the pressure dependent physical properties of binary SnS compound has been carried out. The computed elastic constants reveal that SnS is mechanically stable and brittle under ambient conditions.…
We report systematic first principles density functional study on the electronic structure, elastic and optical properties of nitrogen based solid hydrogen storage materials LiNH$_2$, NaNH$_2$, KNH$_2$, and RbNH$_2$. The ground state…
This study presents the fabrication and characterizations of an Al$_{0.3}$Ga$_{0.7}$As/Ge$_{0.87}$Sn$_{0.13}$/GeSn p-i-n double heterostructure (DHS) diode following the grafting approach for enhanced optoelectronic applications. By…
We demonstrate a new quantum-confined semiconductor material based on GaSb quantum dots (QDs) embedded in single-crystalline AlGaSb matrix by filling droplet-etched nanoholes. The droplet-mediated growth mechanism allows formation of low QD…
Two-dimensional semiconductors - atomic layers of materials with covalent intra-layer bonding and weak (van der Waals or quadrupole) coupling between the layers - are a new class of materials with great potential for optoelectronic…
Since the advent of graphene, two-dimensional (2D) materials become very attractive and there is growing interest to explore new 2D beyond graphene. Here, through density functional theory (DFT) calculations, we predict 2D wide-band-gap…
The electronic structure of Pb$_{1-x}$Sn$_{x}$Te is studied by using the relativistic Korringa-Kohn-Rostoker Green function method in the framework of density functional theory. For all concentrations $x$, Pb$_{1-x}$Sn$_{x}$Te is a direct…
Reconstructing effective Hamiltonians of condensed matter systems directly from experimental data is challenging because of the intricate relationship between Hamiltonian parameters and observables. Here, we reconstruct an effective…
We present a theoretical analysis of electronic structure evolution in the group-IV alloy Ge$_{1-x}$Pb$_{x}$ based on density functional theory. For ordered alloy supercells we demonstrate the emergence of a singlet conduction band (CB)…
Recently, holey graphene (HG) has successfully synthesized at atomic precision of hole size and shape. This shows interesting physical and chemical properties for energy and environmental applications. Shaping of the pores also transforms…
The cubic $Ia\bar{3}$ (BC8) and tetragonal $P4_32_12$ (ST12) high pressure modifications of Si and Ge are attractive candidates for applications in optoelectronic, thermoelectric or plasmonic devices. Si$_x$Ge$_{1-x}$ alloys in BC8/ST12…