Related papers: Ab initio calculation of Effective Work Functions …
The alloys with 8/18/24 valence electron count (VEC) are promising candidates for efficient energy conversion and refrigeration applications at low as well as high temperatures. The full potential linearized augmented plane wave method as…
The structural, electronic, dielectric and vibrational properties of zinc-blende (ZB) InAs were studied within the framework of density functional theory (DFT) by employing local density approximation and norm-conserving pseudopotentials.…
Amorphous oxide semiconductors are gaining interest for logic and memory transistors compatible with low-temperature fabrication. However, their low thermal conductivity and heterogeneous interfaces suggest that their performance may be…
The formation energies of the oxygen vacancy and titanium interstitial in rutile TiO2 were calculated by the screened exchange (sX) hybrid density functional method, which gives a band gap of 3.1 eV, close to the experimental value. The O…
In this letter we propose the design and simulation study of a novel transistor, called HFinFET, which is a hybrid of a HEMT and a FinFET, to obtain excellent performance and good off state control. Followed by the description of the…
The influence of edge vacancies on the working ability of the planar graphene tunnel field-effect transistor (TFET) is studied at various concentrations and distributions (normal, uniform, periodic) of defects. All calculations are…
The accurate prediction of band gaps and structural properties in periodic systems continues to be one of the central goals of electronic structure theory. However, band gaps obtained from popular exchange-correlation functionals (such as…
We have performed ab-initio calculations using plane-wave ultraviolet pseudopotential technique based on the density-functional theory (DFT) to study the structural, mechanical, electronic, optical and thermodynamic properties of…
The presence of a direct band gap and an ultrathin form factor has caused a considerable interest in two-dimensional (2D) semiconductors from the transition metal dichalcogenides (TMD) family with molybdenum disulphide (MoS2) being the most…
Employing the $G_0W_0$ approximation of Hedin's $GW$ approach one can obtain quasi-particle energies of extended systems and molecules with good accuracy. However, for many materials, semi-local exchange-correlation functionals are…
Three-dimensional (3-D) topological insulators (TI) are characterized by the presence of metallic surface states and a bulk band gap. Recently theoretical and experimental studies have shown an induced gap in the surface state bands of TI…
We calculate the dependence of atomic transition frequencies on the fine structure constant, $\alpha = e^2/\hbar c$, for some ions of Ti, Mn, Na, C, and O. The results of these calculations will be used in the search for variation of alpha…
Systematic investigation of atomic structure of N-ion implanted TiO2 (thin films and bulk ceramics) was performed by XPS measurements (core levels and valence bands) and first-principles density functional theory (DFT) calculations. In bulk…
Covariant affine integral quantization of the half-plane is studied and applied to the motion of a particle on the half-line. We examine the consequences of different quantizer operators built from weight functions on the half-plane. To…
Here we show that ordinary band structure codes can be used to understand the mechanisms of coherent spin-injection at interfaces between ferromagnets and semiconductors. This approach allows the screening of different material combinations…
BiVO3F is a promising material used in solar energy conversion systems. Here, we first report the calculated structural, electronic, and surface reaction properties using PBE and hybrid density functionals. We found it is a direct band gap…
This paper discusses a detailed design approach to determine the optimal input impedance (Rin) and bandwidth (BW) for current preamplifiers in Front End Electronics (FEE) of high-accuracy time measurement systems used in particle detection.…
A method is presented for accelerating inference in transformer language models by exploiting the low effective rank of the token activation manifold at each layer. The method decomposes each activation vector into a subspace component and…
Metal oxide (MO) semiconductors are widely used in electronic devices due to their high optical transmittance and promising electrical performance. This work describes the advancement toward an eco-friendly, streamlined method for preparing…
The knowledge of effective masses is a key ingredient to analyze numerous properties of semiconductors, like carrier mobilities, (magneto-)transport properties, or band extrema characteristics yielding carrier densities and density of…