Related papers: ZnSe/GaAs(001) heterostructures with defected inte…
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…
The formation and electronic properties of nitrogen-related defect complexes in $\beta-Ga_2O_3$ are investigated using first-principles calculations. Starting from the energetically favorable $N_{i9}-N_{OI}$ configuration, nitrogen atoms…
Controlled defect creation is a prerequisite for the detailed study of disorder effects in materials. Here, we irradiate a graphene/Ir(111)-interface with low-energy Ar+ to study the induced structural changes. Combining computer…
Energy band realignment at the interfaces between materials in heterostructures can give rise to unique electronic characteristics and non-trivial low-dimensional charge states. In a homojunction of monolayer and multilayer MoS$_2$, the…
Cation site disorder provides a degree of freedom in the growth of ternary nitrides for tuning the technologically relevant properties of a material system. For example, the band gap of ZnGeN$_2$ changes when the ordering of the structure…
InAs/GaSb and similar materials systems have generated great interest as a heterojunction for tunnel field effect transistors (TFETs) due to favorable band alignment. However, little is currently understood about how such TFETs are affected…
As a way to further improve the electronic properties of group V layered semiconductors, we propose to form in-layer 2D heterostructures of black phosphorus and grey arsenic. We use \textit{ab initio} density functional theory to optimize…
Gallium nitride (GaN) has emerged as an essential semiconductor material for energy-efficient lighting and electronic applications owing to its large direct bandgap of 3.4 eV. Present GaN/AlGaN heterostructures seemingly feature an…
We propose a new method for calculating optical defect levels and thermodynamic charge-transition levels of point defects in semiconductors, which includes quasiparticle corrections to the Kohn-Sham eigenvalues of density-functional theory.…
We have investigated the effects of hydrostatic pressure and compressive biaxial strain on the $\Gamma$-point energy states of GaN and InN with zincblende crystal structure via first-principles DFT+HSE06 computation. To correctly reproduce…
GaSb:N displays promise towards realization of optoelectronic devices accessing the mid-infrared wavelength regime. Theoretical and experimental results on its electronic and optical properties are however few. To address this, we present a…
We develop a generalized theory for the scattering process produced by interface roughness on charge carriers and which is suitable for any semiconductor heterostructure. By exploiting our experimental insights into the three-dimensional…
A first-principles approach is demonstrated to calculate the relationship between aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based…
We present a Density Functional Theory (DFT) based study of the structural and magnetic properties of the (001) surface of the semiconducting oxide ZnFe2O4 (spinel structure). The calculations were performed using the DFT based ab initio…
Ab-initio calculations have been used to study the influence of the interface morphology and, notably, of the exchange reaction on the electronic properties of Al/GaN (100) interfaces. In particular, the effects of interface structure (i.e.…
Defects of Ge quantum dot arrays may affect the electrophysical, photoelectrical or optical properties of Ge/Si heterostructures as well as the functionality of devices produced on their basis. The defects of Ge quantum dot arrays formed at…
We report accurate, calculated electronic, transport, and bulk properties of zinc blende gallium arsenide (GaAs). Our ab-initio, non-relativistic, self-consistent calculations employed a local density approximation (LDA) potential and the…
We propose the design of low strained and energetically favourable mono and bilayer graphene overlayer on anatase TiO$_2$ (001) surface and examined the electronic structure of the interface with the aid of first principle calculations. In…
We present first-principles calculations of the interface between GaN and strained AlN, using a slab model in which polarization is compensated via surface fractional-charge pseudo-hydrogen atoms. We show that an interface two-dimensional…
The direct integration of GaN with Si can boost great potential for low-cost, large-scale, and high-power device applications. However, it is still challengeable to directly grow GaN on Si without using thick strain relief buffer layers due…