Related papers: Ternary Wide Band Gap Oxides for High-Power Electr…
Transparent conducting oxides (TCOs) and transparent oxide semiconductors (TOSs) have become necessary materials for a variety of applications in the information and energy technologies, ranging from transparent electrodes to active…
We report ultra-wide bandgap (UWBG) AlGaN heterostructure field-effect transistors (HFETs) exhibiting a high breakdown field (> 5.3 MV/cm) and a low contact resistance (~1.55 {\Omega}mm), tailored for high-power radiofrequency applications.…
The extensive ab initio total energy calculations using the VASP-PAW method with the generalized gradient approximation (GGA) for the exchange-correlation potential are applied to systematic investigation of structural, electronic and…
Lead chalcogenides are the promising thermoelectric (TE) materials having narrow band gap. The present work investigates the TE behaviour of PbSe in the temperature range 300-500 K. The transport properties of the sample have been studied…
2D van der Waals ferroelectrics, particularly alpha-In2Se3, have emerged as an attractive building block for next-generation information storage technologies due to their moderate band gap and robust ferroelectricity stabilized by dipole…
Materials with the olivine LixMPO4 structure form an important new class of materials for rechargeable Li batteries. There is significant interest in their electronic properties because of the importance of electronic conductivity in…
Within 4 different crystal structures, 2280 ternary intermetallic configurations have been investigated via high-throughput density functional theory calculations in order to discover new semiconducting materials. The screening is…
Be-B/B-Ta based compounds are very attractive to researchers because of their high density and ultra-hardness. But ternary Be-B-Ta compounds are neither synthesized nor predicted. In this paper, variable composition evolutionary crystal…
Oxides have many potentially desirable characteristics for thermoelectric applications, including low cost and stability at high temperatures, but thus far there are few known high $zT$ $n$-type oxide thermoelectrics. In this work, we use…
Many semiconductors present weak or forbidden transitions at their fundamental band gaps, inducing a widened region of transparency. This occurs in high-performing n-type transparent conductors (TCs) such as Sn-doped In2O3 (ITO), however…
Laser irradiation of materials is most commonly modeled with the two-temperature model (TTM), or its combination with molecular dynamics, TTM-MD. For such modeling, the electronic transport coefficients are required. Here, we calculate the…
We investigate the structural, electronic, vibrational, power and transport properties of the $\beta$ allotrope of Ga$_2$O$_3$ from first-principles. We find phonon frequencies and elastic constants that reproduce the correct band ordering,…
Due to the lack of two-dimensional silicon-based semiconductors and the fact that most of the components and devices are generated on single-crystal silicon or silicon-based substrates in modern industry, designing two-dimensional…
The ongoing search for new superconductors has recently yielded a new family of oxypnictides composed of alternating La_2O_{2-x}F_x and Fe_2As_2 layers [1-4] with transition temperatures T_c of 25-28 K, which can be raised to 40-43 K by…
Photoresponsivity studies of wide-bandgap oxide-based devices have emerged as a vibrant and popular research area. Researchers have explored various material systems in their quest to develop devices capable of responding to illumination.…
Titanium dioxide (TiO2) is a wide band gap semiconducting material which is promising for photocatalysis. Here we present first-principles calculations to study the pressure dependence of structural and electronic properties of two TiO2…
Recently discovered 2M phase of bulk WS$_2$ was observed to exhibit superconductivity with a critical temperature of 8.8 K, the highest reported among superconducting transition metal dichalcogenides. Also predicted to support protected…
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…
Bilayer graphene is normally a semimetal with parabolic dispersion, but a tunable bandgap up to few hundreds meV can be opened by breaking the symmetry between the layers through an external potential. Ab-initio calculations show that the…
The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are…