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Layered IV-VI$_2$ compounds often exist in the CdI$_2$ structure. Using the evolution algorithm and first-principles calculations, we predict a novel layered structure of silicon ditelluride (SiTe$_2$) that is more stable than the CdI$_2$…
With the reported synthesis of a fully planar 2D silicon carbide (SiC) allotrope, the possibilities of its technological applications are enormous. Recently, several authors have computationally studied the structures and electronic…
Since the emergence of monolayer graphene as a promising two-dimensional material, many other monolayer and few-layer materials have been investigated extensively. An experimental study of few-layer Si2Te3 was recently reported, showing…
In order to clarify the physics of the gating of solids by ionic liquids (ILs) we have gated lightly doped $p$-Si, which is so well studied that it can be called the "hydrogen atom of solid state physics" and can be used as a test bed for…
Single-phase films of the full Heusler compound Fe2TiSi have been prepared by magnetron sputtering. The compound is found to be a semiconductor with a gap of 0.4eV. The electrical resistivity has a logarithmic temperature dependence up to…
Germanium-silicon-germanium (Ge/Si$_{x}$Ge$_{1-x}$) heterostructures have emerged as a promising platform for hole-spin quantum technologies and high-mobility electronics, where strain and quantum confinement strongly reshape the Ge valence…
The honeycomb connection of carbon atoms by covalent bonds in a macroscopic two-dimensional scale leads to fascinating graphene and solar cell based on graphene/silicon Schottky diode has been widely studied. For solar cell applications,…
A new two-dimensional (2D) layered material, namely, titanium trisulfide (TiS$_3$) monolayer sheet, is predicted to possess desired electronic properties for nanoelectronic applications. On basis of the first-principles calculations within…
Planar germanium is currently the only semiconducting platform where high-coherence spin qubits and proximity-induced superconductivity have each been demonstrated. Recent research into spin qubits in Ge/SiGe heterostructures has focused on…
Halide double perovskite semiconductors such as Cs2AgBiBr6 are widely investigated as a more stable, less toxic alternative to lead-halide perovskites in light conversion applications including photovoltaics and photoredox catalysis.…
Virtual substrates based on thin Ge layers on Si by direct deposition have achieved high quality recently. Their application to high efficiency III-V solar cells is analyzed in this work. Replacing traditional Ge substrates with Ge/Si…
High-dielectric constant and wide band gap oxides have important technological applications. The crystalline oxide polymorphs having lattice constant compatibility to silicon are particularly desirable. One recently reported candidate is…
Silicon telluride (Si2Te3) is a two-dimensional material with a unique variable structure where the silicon atoms form Si-Si dimers to fill the "metal" sites between the Te layers. The Si-Si dimers have four possible orientations: three…
The atomic and electronic structures of the (001)-Si/(001)-gamma-Al2O3 heterointerface are investigated by first principles total energy calculations combined with a newly developed "modified basin-hopping" method. It is found that all…
Composite oxides have been indeed proved to be valuable materials in optoelectronic applications. The combination of indium oxide and gallium oxide and other materials can lead to enhanced optical and electronic properties, making them…
The vacancy-ordered double perovskites (VODP) are emerging materials for the renewable energy because of their extraordinary stability. In the present work, we have addressed the structural, electronic and optical properties of the…
We compare the ability of four popular hybrid density functionals (B3LYP, B3PW91, HSE, and PBE0) for predicting band gaps of semiconductors and insulators over a large benchmark set using a consistent methodology. We observe no significant…
The cubic antifluorite structure comprises a face-centered cubic sublattice of anions with cations on the tetrahedral sites. The voids in the antifluorite structure that are crucial for superionicity in Li2O might also act as atomic traps.…
Metal sulfides are emerging as an important class of materials for photocatalytic applications, because of their high photo responsive nature in the wide visible light range. CdS in this class of materials, have a direct band gap of 2.4 eV,…
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$_y$…