Related papers: Band offset determination of the GaAs/GaAsN interf…
The electronic band structure of Ga(PAsN) with a few percent of nitrogen is calculated in the whole composition of Ga(PAs) host using the state-of-the-art density functional methods including the modified Becke-Johnson functional to…
The dependences of the maximum and the half-width of near band-edge photoluminescence of semi-insulating undoped GaAs crystals at 77K on the concentration of background acceptor impurities and the level of excitation in the range from…
The investigation of small size embedded nanostructures, by a combination of complementary anomalous diffraction techniques, is reported. GaN Quantum Dots (QDs), grown by molecular beam epitaxy in a modified Stranski-Krastanow mode, are…
Ab initio electronic structure studies of prototypical polar interfaces of wurtzite III-V nitrides show that large uniform electric fields exist in epitaxial nitride overlayers, due to the discontinuity across the interface of the…
We study theoretically the structural and electronic response of layered bulk black phosphorus to in-layer strain. Ab initio density functional theory (DFT) calculations reveal that the strain energy and interlayer spacing display a strong…
Band alignment between two materials is of fundamental importance for multitude of applications. However, density functional theory (DFT) either underestimates the bandgap - as is the case with local density approximation (LDA) or…
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…
GeSn-based SWIR lasers featuring imaging, sensing, and communications has gained dynamic development recently. However, the existing SiGeSn/GeSn double heterostructure lacks adequate electron confinement and is insufficient for room…
h-BN and Ga2O3 are two promising semiconductor materials. However, the band alignment of the Ga2O3/h-BN heterojunction has not been identified, hindering device development. In this study, the heterojunction was prepared by metalorganic…
We have measured the current-voltage (I-V) of type II InAs/GaSb/InAs double heterojunctions (DHETs) with 'GaAs like' interface bonding and GaSb thickness between 0-1200 \AA. A negative differential resistance (NDR) is observed for all DHETs…
The recent experimental synthesis of 2D graphitic C3N5 has attracted lot of interests in its electronic and optical properties and its comparison with other graphitic C3N4 and C3N3. To this end, we performed DFT calculations using more…
The linear combination of bulk bands method recently introduced by Wang, Franceschetti and Zunger [Phys. Rev. Lett.78, 2819 (1997)] is applied to a calculation of energy bands and optical constants of (GaAs)$_n$/(AlAs)$_n$ and…
Electronic structures of wurtzite GaAs nanowires in the [0001] direction were studied using first-principles calculations. It was found that the band gap of GaAs nanowires experience a direct-to-indirect transition when the diameter of the…
A theoretical study of Al(1-x)Ga(x)N, based on full-potential linearized augmented plane wave method, is used to investigate the variations in the bandgap, optical properties and non-linear behavior of the compound with the variation of Ga…
A theoretical study of the band gap reduction under tensile stress is performed and validated through experimental measurements. First-principles calculations based on density functional theory (DFT) are performed for uniaxial stress…
Density functional theory (DFT) and many body perturbation theory at the G$_0$W$_0$ level are employed to study the electronic properties of polythiophene (PT) adsorbed on graphene surface. Analysis of charge density difference shows the…
Diamond and gallium nitride are complementary semiconductors for forming p-n junctions because of their respective doping limitations. Understanding the band alignment of grafted diamond/GaN heterojunctions is therefore essential for…
2D electron gases (2DEGs) formed at oxide interfaces provide a rich testbed for fundamental physics and device applications. While the discussion of the physical origins of this phenomenon continues, the recent discovery of oxide 2DEGs at…
We present a comprehensive ab initio study of the influence of band structure corrections, particularly the electron effective mass, on the phonon-limited electron drift and Hall mobilities of GaAs. Our approach is based on the DFT+$U$…
By using four layered graphene/gallium nitride (GaN) Schottky diodes with an undoped GaN spacer, we demonstrate highly effective gating of graphene at low bias rendering this type of structure very promising for potential applications. An…