Related papers: Ab initio calculation of Effective Work Functions …

Transparent amorphous oxide semiconductors (TAOSs) based transparent thin-film transistors (TTFTs) with high field effect mobility are essential for developing advanced flat panel displays. Among TAOSs, amorphous (a-) SnO$_2$ has several…

The performance of two modern density-functionals, HSE06 and TB-mBJ, on predicting electronic structures of metal oxides, chalcogenides and nitrides, is studied in terms of band gaps, band structure and projected density-of-states. Contrary…

Optical processes in insulators and semiconductors, including excitonic effects, can be described in principle exactly using time-dependent density-functional theory (TDDFT). Starting from a linearization of the TDDFT semiconductor Bloch…

We present a module to calculate the mobility and conductivity of semi-conducting materials using Rode's algorithm. This module uses a variety of electronic structure inputs derived from the Density Functional Theory (DFT). We have…

We calculated the optical response of metallic and insulating VO2 using the LDA approach. The band structure calculation was based in the full-potential linear-muffin-tin method. The imaginary part of the dielectric function e2(w) is…

We present an ab initio GW calculation to study dynamical effects on an organic compound (TMTSF)2PF6. Calculated polarized reflectivities reproduce experimental plasma edges at around 0.2 eV for E||b' and 1.0 eV for E||a. The low-energy…

Using both time-dependent density functional theory (TDDFT) and the ``single-shot" $GW$ plus Bethe-Salpeter equation ($GW$-BSE) approach, we compute optical band gaps and optical absorption spectra from first principles for eight common…

Transition metal oxides are considered promising thermoelectric materials for harvesting high-temperature waste heat due to their stability, abundance and low toxicity. Despite their typically strong ionic character, they can exhibit…

Fe$_{2}$VAl and Fe$_{2}$TiSn are full Heusler compounds with non-magnetic ground state. The two compouds are good thermoelectric materials. PBE and LDA(PW92) are the two most commonly used density functionals to study the Heusler compounds.…

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…

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…

We use \textit{ab initio} calculations to estimate formation energies of cation (transition metal) antisite defects at oxide interfaces and to understand the basic physical effects that drive or suppress the formation of these defects.…

This research work introduces the DFT through FP-LAPW+lo technique in WIEN2k software to obtain information about structural, thermoelectric, and optoelectronic characteristics of CaZnC and CaZnSi materials. The structural optimization was…

We report record performance for black phosphorus p-MOSFETs. The devices have locally patterned back gates and 20-nm-thick HfO2 gate dielectrics. Devices with effective gate length, Leff = 1.0 um display extrinsic transconductance, gm, of…

We demonstrate the design, fabrication, and characterization of wafer-scale, zero-bias power detectors based on two-dimensional MoS$_2$ field effect transistors (FETs). The MoS$_2$ FETs are fabricated using a wafer-scale process on 8 $\mu$m…

We present a very efficient and accurate method to simulate scanning tunneling microscopy images and spectra from first-principles density functional calculations. The wave-functions of the tip and sample are calculated separately on the…

We use many-body perturbation theory, the state-of-the-art method for band gap calculations, to compute the band offsets at the Si/SiO$_2$ interface. We examine the adequacy of the usual approximations in this context. We show that (i) the…

We argue that various kinds of topological insulators (TIs) can be insightfully characterized by an inspection of the charge centers of the hybrid Wannier functions, defined as the orbitals obtained by carrying out a Wannier transform on…

Backward diodes conduct more efficiently in the reverse bias than in the forward bias, providing superior high frequency response, temperature stability, radiation hardness, and 1/f noise performance than a conventional diode conducting in…

We investigate the quasiparticle band structure of anatase TiO2, a wide gap semiconductor widely employed in photovoltaics and photocatalysis. We obtain GW quasiparticle energies starting from density-functional theory (DFT) calculations…