Related papers: Theoretical Study of Ternary CoSP Semiconductor: a…
Perovskite solar cells have shown power conversion efficiencies (PCE) comparable to cystalline silicon solar cell despite involving low-temperature, solution based synthesis processes outside clean room environment. As the theoretical PCE…
We study the crystalline and electronic properties of the $\textrm{Fe}_{1-x}\textrm{Co}_x\textrm{Se}$ system ($x=0$, 0.25, 0.5, 0.75, and 1.0) using X-ray diffraction, X-ray spectroscopy and density functional theory. We show that the…
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…
Kesterite I$_2$-II-IV-V$_4$ semiconductors are promising solar absorbers for photovoltaics applications. The band gap and it's character, either direct or indirect, are fundamental properties determining photovoltaic-device efficiency. We…
The equilibrium structures and electronic excitation spectra of the Ir(III) photosensitizer Ir(ppy)$_2$(bpy)]$^+$ bound to medium-sized silver clusters Ag$_n$ ($n=$19, 20) are investigated using time-dependent density functional theory. The…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
Two dimensional (2D) materials with a finite band gap and high carrier mobility are sought after materials from both fundamental and technological perspectives. In this paper, we present the results based on the particle swarm optimization…
We report the results of density functional theory (DFT) based calculations on monolayer and bilayer green phosphorene and their heterostructures with MoSe2. Both monolayer and bilayer green phosphorene are direct band gap semiconductors…
The properties of the Kohn-Sham (KS) exchange potential for open systems in thermodynamical equilibrium, where the number of particles is non-conserved, are analyzed with the Optimized Effective Potential (OEP) method of Density Functional…
In this study, we investigate the electronic, optical, thermoelectric, and thermodynamic properties of Ca(InP)2 through comprehensive theoretical calculations Ca(InP)2 is a compound with promising applications in materials science and…
Single layer Pb on top of (111) surfaces of group IV semiconductors hosts charge density wave and superconductivity depending on the coverage and on the substrate. These systems are normally considered to be experimental realizations of…
The spin-dependent band structure of CoS$_2$ which is a candidate for a half-metallic ferromagnet was investigated by both spin- and angle-resolved photoemission spectroscopy and theoretical calculations, in order to reappraise the…
Experiments on the $Gd^{3+}$ Electron Spin Resonance (ESR) in the filled skutterudite $Ce_{1-x}Gd_{x}Fe_{4}P_{12}$ ($x \approx 0.001$), at temperatures where the host resistivity manifests a smooth insulator-metal crossover, provides…
Quaternary chalcogenide compositions have been broadly explored due to their promising potential for various optoelectronic applications. The band structure, density of states and optical properties of CuZn2InS4 and CuZn2GaS4 for kesterite…
Recently, monolayer CoSb/SrTiO$_3$ has been proposed as a candidate harboring interfacial superconductivity in analogy with monolayer FeSe/SrTiO$_3$. Experimentally, while the CoSb-based compounds manifesting as nanowires and thin films…
A topological insulator possesses a bulk energy gap splitting the lowest empty band from the highest occupied electronic band. The electronic states at the surface (or edge in two dimensions), on the other hand, of a topological insulator…
Electronic structure properties of nanowires (NW) with diameters of 1.5 nm and 3 nm based on semimetallic $\alpha$-Sn are investigated by employing density functional theory and perturbative $GW$ methods. We explore the dependence of…
Covellite (CuS) is the first known natural mineral superconductor. Despite its simple chemical formula, covellite exhibits a rich crystal structure at the origin of several remarkable properties. The ionic arrangement in CuS crystals leads…
Motivated by the newly discovered Co-based superconductor Na2CoSe2O, we performed systematic calculations of its electronic band structures using the density functional theory (DFT) plus the dynamical mean-field theory (DMFT) approaches.…
Expanded porphyrin-based (Hexaphyrins) sensitizers are promising due to their excellent light harvesting feature in dye-sensitized solar cell (DSSC). We calculated the low-lying excitations of expanded porphyrins (EPs) as hexaphyrin and…