Related papers: Electronic properties of c-BN/diamond heterostruct…
The atomic orbital basis and atomic pseudopotential for electron-ion interaction in framework of density function theory used to calculate C70H84 spin polarized diamond cluster with neutral vacancy. The band gap has been found to be 1.70…
When two-dimensional crystals are brought into close proximity, their interaction results in strong reconstruction of electronic spectrum and local crystal structure. Such reconstruction strongly depends on the twist angle between the two…
The interfacial band configuration of the high-k dielectric Al$_2$O$_3$ deposited at 120{\deg}C by atomic layer deposition (ALD) on boron- and phosphorus-doped hydrogen-terminated (111) diamond was investigated. Performing X-ray…
First-principles calculations of substitutional defects and vacancies are performed for zigzag-edged hybrid C/BN nanosheets and nanotubes which recently have been proposed to exhibit half-metallic properties. The formation energies show…
Inversion- and depletion-regions generally form at the interfaces between doped leads (cladding layers) and the active region of polar heterostructures like AlN/GaN and other nitride compounds. The band bending in the depletion region sets…
Ultra-wide bandgap (UWBG) materials hold immense potential for high-power RF electronics and deep ultraviolet photonics. Among these, AlGaN emerges as a promising candidate, offering a tunable bandgap from 3.4 eV (GaN) to 6.1 eV (AlN) and…
The structural similarity between hexagonal boron nitride (h-BN) and graphene nanoribbons allows for the formation of heterojunctions with small chain stress. The combination of the insulation nature of the former and the quasi-metallic…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
In the present paper, we investigate the structural, thermodynamic, dynamic, elastic, and electronic properties of doped 2D diamond C$_4$X$_2$ (X = B or N) nanosheets in both AA$'$A$''$ and ABC stacking configurations, by first-principles…
Recently synthesized two-dimensional (2D) boron, borophene, exhibits a novel metallic behavior rooted in the s-p orbital hybridization, distinctively different from other 2D materials such as sulfides/selenides and semi-metallic graphene.…
Using first principle electronic structure calculations we investigated the role of substitutional doping of B,N,P,Al and vacancies (${\cal V}$) in diamond (X$_{\alpha}$C$_{1-\alpha}$). In the heavy doping regime, at about $\sim 1-6%$…
We have prepared light emitting nanocrystalline porous silicon (PS) layers by electrochemical anodization of crystalline silicon (c-Si) wafer and characterized the c-Si/PS heterojunctions using temperature dependence of dark current-voltage…
Here, we design a novel class of Janus structures PbXY(X,Y = F, Cl, Br, I) and propose it for the solar mediated photocatalytic water splitting hydrogen production as well as for the photovoltaic solarcell applications. Charge analysis…
Ultra-wide bandgap and the absence of shallow dopants are the major challenges in realizing diamond based electronics. However, the surface functionalization offers an excellent alternative to tune electronic structure of diamonds. Herein,…
Hybrid superconductor-semiconductor devices are currently one of the most promising platforms for realizing Majorana zero modes. Their topological properties are controlled by the band alignment of the two materials, as well as the…
In this work we investigated the time behavior of the polarization of bulk 13C nuclei in diamond above the thermal equilibrium. This nonthermal nuclear hyperpolarization is achieved by cross relaxation between two nitrogen related…
Graphene/hexagonal boron nitride (G/$h$-BN) heterostructures offer an excellent platform for developing nanoelectronic devices and for exploring correlated states in graphene under modulation by a periodic superlattice potential. Here, we…
GaN based high electron mobility transistors show promise in numerous device applications which elicits the need for accurate models of bulk, surface, and interface electronic properties. We detail here a hybrid density functional theory…
The InSb/CdTe heterojunction structure, characterized by low effective mass and high electron mobility, exhibits interfacial energy band bending, leading to the Rashba spin-orbit coupling effect and nonreciprocal transport, which makes its…
The electronic structure of nanocrystalline (nc-) TiC/amorphous C nanocomposites has been investigated by soft x-ray absorption and emission spectroscopy. The measured spectra at the Ti 2p and C 1s thresholds of the nanocomposites are…