Related papers: Oxygen Deficient {\alpha}-MoO3 with Promoted Adsor…
Monolayer molybdenum trioxide (MoO$_3$) is an emerging two-dimensional (2D) material with high electrical conductivity. Using first-principles calculations and a Boltzmann transport theoretical framework, we predict record low…
The structural, electronic, and optical properties of twelve multicomponent oxides with layered structure, RAMO$_4$, where R$^{3+}$=In or Sc; A$^{3+}$=Al or Ga; and M$^{2+}$=Ca, Cd, Mg, or Zn, are investigated using first-principles density…
Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…
The studies of the nonlinear optical (NLO) properties of the transition metal dichalcogenides (TMDs) coupled with photoactive particles, plasmonic nanocavities, waveguides, and metamaterials remain in their infancy. This study investigates…
Iron-based superconductor Sr$_2$VFeAsO$_3$ is composed of alternate stacking of a superconducting FeAs layer and an insulating vanadium-oxide layer with a perovskite-type structure. Electronic orders stemming from the spin and orbital…
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…
We apply density functional theory and the augmented spherical wave method to analyze the electronic structure of V2O3 in the vicinity of an interface to Al2O3. The interface is modeled by a heterostructure setup of alternating vanadate and…
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.…
Based on the first-principles plane wave calculations, we studied the functionalization of the two-dimensional single layer MoS$_2$ structure via adatom adsorption and vacancy defect creation. Minimum energy adsorption sites are determined…
Transition metal oxide hetero-structure has great potential for multifunctional devices. However, the degraded physical properties at interface, known as dead-layer behavior, present a main obstacle for device applications. Here we present…
We present a detailed study of the adsorption of CO on Cu, Rh, and Pt (111) surfaces in top and hollow sites. The study has been performed using the local density approximation, the gradient corrected functional PBE, and the hybrid…
We present research results on the electronic transport in heterostructures based on p-type nickel oxide (NiO) with the n-type oxide semiconductors zinc oxide (ZnO) and cadmium oxide (CdO). NiO is a desirable candidate for application in…
Excellent gate electrostatics in field effect transistors (FETs) based on two-dimensional transition metal dichalcogenide (2D TMD) channels can dramatically decrease static power dissipation. Energy efficient FETs operate in enhancement…
Zinc Oxide (ZnO) semiconductor is ideal candidates for ultra-violet (UV) photodetector due to its promising optoelectronic properties. Photodetectors based on ZnO nanostructures show very high photoconductivity under UV light, but they are…
Current memcapacitor implementations typically demand complex fabrication processes or depend on organic materials exhibiting poor environmental stability and reproducibility. Here, we demonstrate memcapacitor structures utilizing a quasi…
This paper reports the first demonstration of beta-phase gallium oxide as optical waveguides on sapphire substrates grown by metal-organic chemical vapor deposition (MOCVD). The propagation losses from visible to ultraviolet spectra were…
BiVO$_4$ is a promising photocatalyst for efficient water oxidation, with surface reactivity determined by the structure of active catalytic sites. Surface oxidation in the presence of oxygen vacancies induces electron localization,…
Beta-phase Ga2O3 has emerged as a promising candidate for a wide range of device applications, including power electronic devices, radio-frequency devices and solar-blind photodetectors. The wide bandgap energy and the predicted high…
The complete subgap defect density of states (DoS) is measured using the ultrabroadband (0.15 to 3.5 eV) photoconduction response from p-type thin-film transistors (TFTs) of tin oxide, SnO, and copper oxide, Cu$_2$O. The TFT photoconduction…
Recent reports on the fabrication of phosphorene, i.e., mono- or few-layer black phosphorus, have raised exciting prospects of an outstanding two-dimensional (2D) material that exhibits excellent properties for nanodevice applications. Here…