Related papers: Band Offsets at Semiconductor-Oxide Interfaces fro…
We report on the structural and electronic properties of the interface between the multiferoic oxide YMnO$_3$ and wide band-gap semiconductor GaN studied with the Hubbard-corrected local spin density approximation (LSDA+U) to…
We report valence and conduction band alignments and offsets for heterojunctions between CdCr2Se4, an n-type ferromagnetic semiconductor, and the non-magnetic materials Si and GaAs, evaluated using density functional theory. We explore…
Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well…
We investigate the effects of alloying and growth orientation on the properties of the ultra-wide bandgap semiconductor \beta-Ga2O3 and pseudomorphic AlGaO alloy heterojunctions. Band offsets are computed from first principles using density…
The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…
We investigate the behavior of oxygen vacancies in three different metal-oxide semiconductors (rutile and anatase TiO2, monoclinic WO3, and tetragonal ZrO2) using a recently proposed hybrid density-functional method in which the fraction of…
We present a comprehensive study of the electronic structure of the layered semiconductor InSe using density functional theory. We calculate the band structure of the monolayer and bulk material with the band gap corrected using hybrid…
We propose a range-separated hybrid exchange-correlation functional to calculate solid-state material properties. The functional mixes Hartree-Fock exchange with the semilocal exchange of the meta-generalized gradient approximation…
We demonstrate that the interfacial dipole associated with bonding across the SrTiO3/Si heterojunction can be tuned through space charge, thereby enabling the band alignment to be altered via doping. Oxygen impurities in Si act as donors…
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…
SrHfO3 is a potential dielectric material for metal-oxide-semiconductor (MOS) devices. SrHfO3/GaAs interface has attracted attention due to its unique properties. In this paper, the interface properties of (001) SrHfO3/GaAs are investigated…
We present a purely numerical approach in Cartesian grid, for efficient computation of Hartree-Fock (HF) exchange contribution in the HF and density functional theory models. This takes inspiration from a recently developed algorithm [Liu…
The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…
The mechanism determining the band alignment of the amorphous/crystalline Si heterostructures is addressed with direct atomistic simulations of the interface performed using a hierarchical combination of various computational schemes…
Accurate theoretical prediction of the band offsets at interfaces of semiconductor heterostructures can often be quite challenging. Although density functional theory has been reasonably successful to carry out such calculations and…
A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the perturbation operator (Hartree-Fock exchange minus…
This study investigates the impact of exchange-correlation functional choices on the predictive accuracy of multiscale models for charge transport in organic semiconductors (OSCs). A hybrid functional approach is applied to analyze…
The dielectric breakdown at metal-oxide interfaces is a critical electronic device failure mechanism. Electronic tunneling through dielectric layers is a well-accepted explanation for this phenomenon. Theoretical band alignment studies,…
First principles electronic structure calculations are carried out to investigate the band alignments of tensile strained (001) Ge interfaced with (001) In$_{x}$Al$_{1-x}$As. The sensitivities of band offsets to interfacial structure,…
In this work we present the electronic band structure for (001)--CdTe interfaces with some other II--VI zinc blende semiconductors. We assume ideal interfaces. We use tight binding Hamiltonians with an orthogonal basis ($s p^3 s^*$). We…