Related papers: Band offset determination of the GaAs/GaAsN interf…
We study the 2D Raman band of in-plane uniaxially strained graphene within a non-orthogonal tight-binding model. At non-zero strain, the obtained 2D band splits into two subbands at strain angles $0^{\circ}$ and $30^{\circ}$ or into three…
We report on the interfacial electronic properties of HfO2 gate dielectrics both, with GaN towards normally-OFF recessed HEMT architectures and the AlGaN barrier for normally-ON AlGaN/GaN MISHEMTs for GaN device platforms on Si. A…
Ga(In, Al)N alloys are used as an active layer or cladding layer in light emitting diodes and laser diodes. x-ray diffraction is extensively used to evaluate the crystalline quality, the chemical composition and the residual strain in…
GaAs nanowires with a 100% wurtzite structure are synthesized by the vapor-liquid-solid method in a molecular beam epitaxy system, using gold as a catalyst. We use resonant Raman spectroscopy and photoluminescence to determine the position…
The band alignment of semiconductor-metal interfaces plays a vital role in modern electronics, but remains difficult to predict theoretically and measure experimentally. For interfaces with strong band bending a main difficulty originates…
Germanium is a strong candidate as a laser source for silicon photonics. It is widely accepted that the band structure of germanium can be altered by tensile strain so as to reduce the energy difference between its direct and indirect band…
The biphenylene network (BPN) is a notable achievement in recent fabrication endeavors for conceiving new 2D materials. The stability of its boron nitride counterpart, BN-BPN, has been confirmed through numerical investigations. In this…
We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave…
Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…
In the effective mass approximation, electronic property in graphene can be characterized by the relativistic Dirac equation. Within such a continuum model we investigate the electronic transport through graphene waveguides formed by…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
Reliable and precise measurements of the relative energy of band edges in semiconductors are needed to determine band gaps and band offsets, as well as to establish the band diagram of devices and heterostructures. These measurements are…
Ab-initio calculations have been performed to study the geometry and electronic structure of boron (B) and nitrogen (N) doped graphene sheet. The effect of doping has been investigated by varying the concentrations of dopants from 2 % (one…
While being of persistent interest for the integration of lattice-matched laser devices with silicon circuits, the electronic structure of dilute nitride III/V-semiconductors has presented a challenge to ab initio computational approaches.…
The bowing of the energy of the three lowest band-to-band transitions in $\beta$-(Al$_{x}$Ga$_{1-x}$)$_2$O$_3$ alloys was resolved using a combined density functional theory (DFT) and generalized spectroscopic ellipsometry (GSE) approach.…
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…
The impact of uni-axial compressive and tensile strain and diameter on the electronic band structure of indium arsenide (InAs) nanowires (NWs) is investigated using first principles calculations. Effective masses and band gaps are extracted…
The Nitrogen 1s near edge X-ray absorption fine structure (NEXAFS) of gallium nitride (GaN) shows a strong natural linear dichroism that arises from its anisotropic wurtzite structure. An additional spectroscopic variation arises from…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
The great possibilities for strain engineering in core/shell nanowires have been explored as an alternative route to tailor the properties of binary III-V semiconductors without changing their chemical composition. In particular, we…