相关论文: External control of GaN band bending using phospho…

We investigate the electronic, the thermal, and the optical properties of BN-codoped MgO monolayers taking into account the interaction effects between the B and the N dopant atoms. The relatively wide indirect band gap of a pure MgO…

Graphene-oxide hybrid structures offer the opportunity to combine the versatile functionalities of oxides with the excellent electronic transport in graphene. Understanding and controlling how the dielectric environment affects the…

We have investigated clean and As-covered zinc-blende GaN (001) surfaces, employing first-principles total-energy calculations. For clean GaN surfaces our results reveal a novel surface structure very different from the well-established…

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.…

Preparation of solid solutions represents an effective means to improve the photocatalytic properties of semiconductor-based materials. Nevertheless, the effects of site-occupancy disorder on the mixing stability and electronic properties…

Natural oxidation is a common degradation mechanism of both mechanical and electronic properties for most of the new two-dimensional materials. From another perspective, controlled oxidation is an option to tune material properties,…

The physicochemical processes at the surfaces of semiconductor nanostructures involved in electrochemical and sensing devices are strongly influenced by the presence of intrinsic or extrinsic defects. To reveal the surface controlled…

Using density functional theory calculations, we show that the binding strength of a graphene monolayer on Pd(111) can vary between physisorption and chemisorption depending on its orientation. By studying the interfacial charge transfer,…

On-chip quantum information processing requires controllable quantum light sources that can be operated on-demand at high-speeds and with the possibility of in-situ control of the photon emission wavelength and its optical polarization…

We investigate the vibrational properties and Raman spectra of two-dimensional Ga$_2$O$_3$ monolayer, using density functional theory. Two ferroelectric (FE) phases of Ga$_2$O$_3$ monolayer with wurtzite(WZ) and zincblende(ZB) structures(…

We derive the frequency shifts and the broadening of $\Gamma$ point longitudinal optical (LO) and transverse optical (TO) phonon modes, due to electron-phonon interaction, in graphene under uniaxial strain as a function of the electron…

We study the effects of the uniaxial tensile strain and shear deformation as well as their combinations on the electronic properties of single-layer black phosphorene. The evolutions of the strain-dependent band gap are obtained using the…

We have investigated STM images of the (110) cross-sectional surface of Mn-doped GaAs using first principles total-energy pseudopotential calculations. We focus on configurations with Mn interstitial in the uppermost surface layers. In…

We employ a combined experimental-theoretical study of the first- and second-order Raman modes of monoclinic $\beta$-Ga$_{2}$O$_{3}$. The investigated materials is of particular interest due to its deep-UV bandgap paired with a high…

The surface and electronic structure of MOCVD-grown layers of Ga(0.92)In(0.08)N have been investigated by means of photoemission. An additional feature at the valence band edge, which can be ascribed to the presence of In in the layer, has…

Spatially-resolved organic functionalization of monolayer graphene is successfully achieved by combining low-energy electron beam irradiation with 1,3-dipolar cycloaddition of azomethine ylide. Indeed, the modification of the graphene…

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…

Several pn junctions were constructed from mechanically exfoliated ultrawide bandgap (UWBG) beta-phase gallium oxide (\b{eta}-Ga2O3) and p-type gallium nitride (GaN). The mechanical exfoliation process, which is described in detail, is…

Using both DFT as well as $G_0W_0$ calculations, we investigate static and dynamic effects on the phosphorene band gap upon deposition and encapsulation on/in BN multilayers. We demonstrate how competing long- and short-range effects cause…

Optical and electronic properties of black phosphorus strongly depend on the number of layers and type of stacking. Using first-principles calculations within the framework of density functional theory, we investigate the electronic…