First-principle calculations of electronic and ferromagnetic properties of $$\hbox {Al}_{1-x}\hbox {V}_{x}\hbox {Sb}$$

We have used the first-principle calculations of density functional theory within full-potential linearized augmented plane-wave method to investigate the electronic and ferromagnetic properties of \(\hbox {Al}_{1-x}\hbox {V}_{x}\hbox {Sb}\) alloys. The electronic structures of \(\hbox {Al}_{0.25}\hbox {V}_{0.75}\hbox {Sb}, \hbox {Al}_{0.5}\hbox {V}_{0.5}\hbox {Sb}\) and \(\hbox {Al}_{0.75}\hbox {V}_{0.25}\hbox {Sb}\) exhibit a half-metallic ferromagnetic character with spin polarization of 100 %. The total magnetic moment per V atom for each compound is integral Bohr magneton of 2 \(\mu _{\mathrm{B}}\), confirming the half-metallic feature of \(\hbox {Al}_{1-x}\hbox {V}_{x}\hbox {Sb}\). Therefore, these materials are half-metallic ferromagnets useful for possible spintronics applications.     

Atomistic tight-binding simulations of quaternary-alloyed $$\hbox {Zn}_{x}\hbox {Cd}_{1-x}\hbox {S}_{y}\hbox {Se}_{1-y}$$ nanocrystals

Advancement of alloyed nanocrystals with attractive structural and optical properties for use in a wide range of physical, chemical, and biological applications represents a growing research field. Employing atomistic tight-binding theory combined with the virtual crystal approximation, the electronic structure and optical properties of quaternary-alloyed \(\hbox {Zn}_{{x}}\hbox {Cd}_{1-{x}} \hbox {S}_{{y}}\hbox {Se}_{1-{y}}\) nanocrystals with experimentally synthesized compositions (x and y) and sizes were investigated. Analysis of the results shows that the physical properties are mainly sensitive to the concentrations (x and y) and the diameter. With decreasing x and y contents, the optical bandgap is reduced because the contributions of the materials with narrower bulk bandgap (ZnSe and CdSe) is mostly promoted. The optical bandgap is reduced with increasing diameter due to the quantum confinement effect. The optical bandgap calculated based on tight-binding calculations shows discrepancy of less than 0.4 eV from experiment. Most importantly, the optical emission is continuously tunable across the entire visible spectrum. The conduction and valence bands are predominantly contributed by cation and anion atoms, respectively. The optical properties are obviously improved in Cd- and Se-rich quaternary \(\hbox {Zn}_{{x}}\hbox {Cd}_{1-{x}} \hbox {S}_{{y}}\hbox {Se}_{1-{y}}\) nanocrystals with large diameter. The atomistic electron–hole interactions can be hybrid-engineered by tuning either the contents (x and y) or diameter. The Stokes shift becomes more pronounced with decreasing alloy concentrations (x and y) and diameter, as described by the trend of the atomistic electron–hole exchange interaction. The present systematic study provides a new avenue to understand the unique size- and composition-dependent structural and optical properties of quaternary-alloyed \(\hbox {Zn}_{{x}}\hbox {Cd}_{1-{x}} \hbox {S}_{{y}}\hbox {Se}_{1-{y}}\) nanocrystals for broad use in multicolor bioimaging, biosensing, light-emitting diodes, solar cells, and other nanodevice applications.     

Structural,electrical and optical properties of $$\hbox {InGaZnO}_{4}$$ and $$\hbox {In}_{29}\hbox {Sn}_{3}\hbox {O}_{48}$$In29Sn3O48: a first-principles study

First-principles calculations were performed to investigate the electrical and optical properties of \(\hbox {In}_{29}\hbox {Sn}_{3}\hbox {O}_{48}\) with Sn-doped \(\hbox {In}_{2}\hbox {O}_{3}\) and \(\hbox {InGaZnO}_{4}\) (IGZO). The band structure, density of states, optical properties including dielectric function, loss function, reflectivity and absorption coefficient are calculated. The calculated total energy shows that the most stable crystal structures are type III for \(\hbox {In}_{29}\hbox {Sn}_{3}\hbox {O}_{48}\) and type II for \(\hbox {InGaZnO}_{4}\). The band structure indicates the both \(\hbox {In}_{29}\hbox {Sn}_{3}\hbox {O}_{48}\) and \(\hbox {InGaZnO}_{4}\) are direct gap semiconductors. The intrinsic band gap of \(\hbox {In}_{29}\hbox {Sn}_{3}\hbox {O}_{48}\) is much narrower than that of \(\hbox {InGaZnO}_{4}\), and results in a better electrical conductivity for \(\hbox {In}_{29}\hbox {Sn}_{3}\hbox {O}_{48}\). The density of states shows the main hybridization occurring between In-4d and O-2p states for \(\hbox {In}_{29}\hbox {Sn}_{3}\hbox {O}_{48}\) while between In-4d In-5p, Zn-4s and O-2p states for \(\hbox {InGaZnO}_{4}\) near the valence band maximum. The reflectivity index \(R({\omega })\) shows that the peak value of \(\hbox {In}_{29}\hbox {Sn}_{3}\hbox {O}_{48}\) and \(\hbox {InGaZnO}_{4}\) appears only in the ultraviolet range, indicating that these two materials have all excellent transparency. In addition, the absorption coefficient \({\alpha }({\omega })\) of both \(\hbox {In}_{29}\hbox {Sn}_{3}\hbox {O}_{48}\) and \(\hbox {InGaZnO}_{4}\) is high in the ultraviolet frequency range, and therefore they show, a high UV absorption rate.     

First-principles investigation on transport properties of $$\hbox {Zn}_{2}\hbox {SnO}_{4}$$ molecular device and response toward $$\hbox {NO}_{2}$$NO2 gas molecules

The transport properties of a \(\hbox {Zn}_{2}\hbox {SnO}_{4}\) device along with adsorption properties of \(\hbox {NO}_{2}\) gas molecules on \(\hbox {Zn}_{2}\hbox {SnO}_{4}\) (ZTO) molecular devices are investigated with density functional theory using the non-equilibrium Green’s function technique. The transmission spectrum and device density of states spectrum confirm the changes in HOMO–LUMO energy level due to transfer of electrons between the ZTO-based material and the \(\hbox {NO}_{2}\) molecules. I–V characteristics demonstrate the variation in the current upon adsorption of \(\hbox {NO}_{2}\) gas molecules on the ZTO device. The findings of the present study clearly suggest that ZTO molecular devices can be used to detect \(\hbox {NO}_{2}\) gas molecules in the trace level.     

First-principles simulation of oxygen vacancy migration in $$\hbox {HfO}_{ x}$$, $$\hbox {CeO}_{ x}$$CeOx,and at their interfaces for applications in resistive random-access memories

Transition metal-oxide resistive random-access memories seem to be a viable candidate as the next-generation storage technology because transition metals have multiple oxidation states and are good ionic conductors. A wide range of transition metal oxides have recently been studied; however, fundamental understanding of the switching mechanism is still lacking. Migration energies and diffusivity of oxygen vacancies in amorphous and crystalline \(\hbox {HfO}_{2}\) and \(\hbox {CeO}_{2}\) and at their interface are investigated by employing density functional theory. We found that oxygen dynamics is better in \(\hbox {CeO}_{2}\) compared to \(\hbox {HfO}_{2}\), including smaller activation energy barriers and larger diffusion pre-factors, which can have implications in the material-selection process to determine which combination of materials offer the most efficient switching. Furthermore, we found that motion of vacancies is different at the interface of these two oxides as compared to that within each constituents, which provided insight into the role of the interface in vacancy motion and ultimately using interface engineering as a way to tune material properties.     

Composition dependence of fundamental properties of $$\hbox {Cd}_{\mathrm{1-x}}\hbox {Co}_\mathrm{x}$$Te magnetic semiconductor alloys

Ab initio calculations based on density functional theory have been performed using the full-potential augmented-plane-wave method so as to investigate the composition dependence of the electronic structure and fundamental properties of hypothetical zinc-blende \(\hbox {Cd}_{\mathrm{1-x}}\hbox {Co}_{\mathrm{x}}\hbox {Te}\) magnetic semiconductor alloys at low Co concentrations. To treat the exchange and correlation energies, the generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof has been used. In addition, the modified Becke–Johnson exchange potential with the GGA approach is used for the band structure providing high accuracy. It is found that the addition of a small amount of Co atoms in the \(\hbox {Cd}_{\mathrm{1-x}}\hbox {Co}_{\mathrm{x}}\hbox {Te}\) makes the latter less compressible, ferromagnetic and exhibiting a half metallic character. Besides, the composition dependence of the real and imaginary parts of the dielectric function has been examined and discussed. The information derived from the present study may be useful for spintronics technological applications.     

Structural,electronic, and optical properties of C-type $$\hbox {Gd}_{2}\hbox {O}_{3}$$: a density functional theory investigation

Recently, \(\hbox {Gd}_{2}\hbox {O}_{3}\) has gained considerable interest in industry, and its optical applications have been of interest in optoelectronic. The band structure and optical properties of cubic \(\hbox {Gd}_{2}\hbox {O}_{3}\) are investigated using the density functional theory framework. Calculations are performed within the local density approximation and generalized gradient approximation, adding the empirical Hubbard potential U. Calculation of the electronic band structure indicates a direct \({\Gamma }\) band gap. Further, the total and partial densities of states were presented, and the contribution of different orbitals is analyzed. Moreover, the behavior of optical spectra such as real and imaginary part of dielectric function, refractive index, extinction coefficient, optical conductivity, and electron energy-loss function is analyzed. There is a good agreement between the computed results and reported experimental data.     

Injection and Avalanche Electroluminescence of $hbox{Al}_{hbox{0.1}} hbox{Ga}_{hbox{0.9}} hbox{N/Al}_{hbox{0.15}} hbox{Ga}_{hbox{0.85}} hbox{N}$ Multiple Quantum Wells

Three periods of Al_0.1Ga_0.9N/Al_0.15Ga_0.85 N multiple quantum wells (MQWs) were used as the active region of a p-i-n diode fabricated on 6H-SiC substrate. Electroluminescence (EL) of these MQWs has been investigated in both injection and avalanche modes. Band-to-band luminescence of the Al_0.1Ga_0.9N wells was found to peak at 364 nm in the injection mode and in the range of 364-372 nm in the avalanche mode. The most striking phenomenon is that band-to-band EL of the Al_0.15Ga_0.85N barriers has also been observed in the injection mode, while it is not seen in the avalanche mode. This is explained by considering different sources of carriers and different carrier transportation mechanisms in the two modes. The luminescence intensity I _EL has a power-law dependence on the current I by I _EL prop I ² in the injection mode and by I _EL prop I ⁴ in the avalanche mode.     

DFT calculations of optoelectronic properties of cubic $$\left( {{\text{In}}_{1 - x} {\text{Al}}_{x} } \right)_{2} {\text{O}}_{3}$$ In 1 - x Al x 2 O 3 alloys

Journal of Computational Electronics - The substitutional semiconductor obtained by doping $${\text{In}}_{2} {\text{O}}_{3}$$ with aluminum metal has potential applications in high-quality gas...     

Computational study of a new resonant tunneling diode based on an $$\hbox {MoS}_{2}$$ nanoribbon with sulfur line vacancies

Recent experimental studies have shown that sulfur vacancies in monolayer \(\hbox {MoS}_{2}\) are mobile under exposure to an electron beam and tend to accumulate as sulfur line vacancies (Komsa in Phys Rev B 88: 035301, 2013). In this work, we designed a new resonant tunneling diode (RTD) based on this natural property. Two rows of sulfur vacancies are introduced into armchair \(\hbox {MoS}_{2}\) nanoribbons (\(\hbox {A-MoS}_{2}\) NRs) to tune the nanoribbons’ bandgap to obtain the double-barrier quantum well structure of the resonant tunneling diode. This arrangement has a unique benefit that will result in very little physical distortion. A tight-binding (TB) model, with five 4d-orbitals of the Mo atom and three 3p-orbitals of the S atom, is employed for calculations. In the TB model, which is described in terms of Slater–Koster parameters, we also incorporate the changes of edge bonds. Density functional theory is used to determine all the necessary parameters of the TB model. They are obtained by an optimization procedure which achieves very fine parameter values, which can regenerate the most important energy bands of \(\hbox {A-MoS}_{2}\) NRs of different widths, with highly satisfactory precision. The introduction of these new parameters is another contribution of this work. Lastly, the nonequilibrium Green’s function formalism based on the TB approximation is used to explore the properties of the new RTD structures based on \(\hbox {A-MoS}_{2}\) NRs. Negative differential resistance with peak to valley ratio (PVR) of about 78 at room temperature is achieved for one RTD, having peak current \(I_\mathrm{p}=90\) nA. We show that the PVR can exceed 120 when increasing the barrier length of the RTD at the expense of lower \(I_\mathrm{p}\).     

Investigation on the structural,elastic, electronic,and magnetic properties of half-metallic $$\hbox {Co}_{2}\hbox {MnSi}$$ and CoMnIrSi via first-principles calculations

We investigated the structural, elastic, electronic, and magnetic properties of \(\hbox {Co}_{2}\hbox {MnSi}\) and CoMnIrSi full-Heusler compounds by means of density functional theory based on the full-potential linearized augmented plane wave (FP-LAPW) approach. The generalized gradient approximation as proposed by Wu and Cohen (GGA-WC) was employed to treat the exchange-correlation effect. The results show that both alloys are structurally and mechanically stable. \(\hbox {Co}_{2}\hbox {MnSi}\) is almost elastically isotropic, while CoMnIrSi is anisotropic, and both alloys are ductile. The studied compounds have perfect spin polarization of 100 %, with down-spin bandgap of 0.796 eV and 0.728 eV, respectively. The calculated magnetic properties indicate that the Slater–Pauling rule is satisfied in both cases. Finally, the effect of strain on the half-metallic properties of \(\hbox {Co}_{2}\hbox {MnSi}\) and CoMnIrSi was also investigated by varying the lattice constant over a wide range.     

Analysis of tunneling currents in multilayer black phosphorous and $$\hbox {MoS}_{2}$$ non-volatile flash memory cells

This paper presents a theoretical study of tunneling current density and the leakage current through multi-layer (stacked) trapping layer in the gate dielectric in MOS non-volatile memory devices. Two different 2D materials (\(\hbox {MoS}_{2}\) and black phosphorous) with a combination of high-k dielectric (\(\hbox {HfO}_{2}\)) have been used for the study with differently ordered stacks i.e., as trapping layer and substrate. The material properties of 2D materials like density of states, effective mass and band structure has been evaluated using density functional theory simulations. Using the Maxwell–Garnett effective medium theory we have calculated the effective barrier height, effective bandgap, effective dielectric constant and effective mass of the gate dielectric stacks. By applying WKB approximation in the multi-layer trapping layer we have studied the effect of the direct and Fowler–Nordheim tunneling currents. The leakage current in all the different stack combinations used has also been evaluated. The results obtained have shown to match the required dynamics of a memory device.     

Comparative study on interfacial properties of Mo,Nb, and W contacts with monolayer $$\hbox {MoS}_{2}$$

In this work, we make a comparative study on the interfacial properties of top contact for Mo, Nb, and W metals with monolayer \(\hbox {MoS}_{2 }\,(\hbox {mMoS}_{2})\) by employing first-principles based on density functional theory (DFT) calculations. We evaluate the heights of Schottky barrier (SBH) and orbital overlap of the three models by carefully observing band structure and the density of the states relative to the Fermi level. Also, the tunnel barriers and electron densities of the three systems are analyzed. In accordance with the DFT simulations, \(\hbox {mMoS}_{2}\) forms an n-type Schottky contact with Mo, Nb, and W electrodes with electron SBH of 0.28, 0, and 0.6 eV, respectively. Besides, \(\hbox {Nb-mMoS}_{2}\) contact exhibits higher average electron density and lower tunneling barriers, demonstrating that Nb can form a better top contact with \(\hbox {mMoS}_{2}\) and should have prior electron injection efficiency and backgated regulation of current compared to the \(\hbox {mMoS}_{2}\) contacts with Mo and W.