Ultrahigh ON/Off Current Ratio γ-Graphyne-1 Nanotube Based Sub 10 nm TFET Modeling and Simulation

Utilizing γ-graphyne-1 nanotubes (GyNTs) in the Tunneling Field Effect Transistors (TFETs) suppresses ambipolarity and enhances subthreshold swing (SS) of TFETs which is because of large energy band gap and high electron effective mass of GyNTs. In this research analysis of structural, electronic and thermoelectric properties of γ-graphyne-1 family under the deformation potential (DP) approach reveals that electron-phonon mean free path (MFP) of an Armchair GyNT (3AGyNT) and Zigzag GyNT (2ZGyNT) are 45 and 290 nm, respectively. Therefore, ballistic transport of sub 10 nm 3AGyNT-TFETs and 2ZGyNT-TFETs in different channel lengths are investigated utilizing Non-Equilibrium Green’s Function (NEGF) formalism in the DFTB platform. Ultrahigh Current Ratio (OOCR) value of 1.6 x 1010 at VDD = 0.2 V and very low point SS of 5 mV/dec are belonged to the 3AGyNT-TFET with channel length of 9.6 nm. 2ZGyNT-TFETs shows higher on-state current and SS as well as lower OOCR than those of 3AGyNT-TFETs. A linear relationship between channel length and logarithmic off-state current is reported that is consistent with WKB approximation. The obtained results along with the ultralow power consumption of the suggested GyNT-TFETs, make them as replacement of digital silicon MOSFETs in the next generation nanoelectronic devices.

Band gap tuning and p to n-type transition in Mn-doped CuO nanostructured thin films

Here we discuss the synthesis of copper (II) oxide (CuO) and manganese (Mn)-doped CuO thin films varying with 0 to 8 at% Mn using the spray pyrolysis technique. As-deposited film surfaces comprised of agglomerated spherical nanoparticles and a semi-spongy porous structure for 4 at% Mn doping. Energy dispersive analysis of X-rays confirmed the chemical composition of the films. X-ray diffraction spectra showed a polycrystalline monoclinic structure with the predominance of the ( 11) peak. Optical band gap energy for direct and indirect transitions was estimated in the ranges from 2.67–2.90 eV and 0.11–1.73 eV, respectively. Refractive index and static dielectric constants were computed from the optical spectra. Electrical resistivity of CuO and Mn-doped CuO (Mn:CuO) thin films was found in the range from 10.5 to 28.6 Ω·cm. The tiniest electron effective mass was calculated for 4 at% Mn:CuO thin films. P to n-type transition was observed for 4 at% Mn doping in CuO films. Carrier concentration and mobility were found in the orders of 1017 cm–3 and 10–1 cm2/(V·s), respectively. The Hall coefficient was found to be between 9.9 and 29.8 cm3/C. The above results suggest the suitability of Mn:CuO thin films in optoelectronic applications.

Structural Stability of Pyrochlore Manganate In2Mn2O7 Under High Pressure

The pyrochlore manganate In2Mn2O7 is a very promising ferromagnetic semiconductor material, which has a good application prospect in spin transport due to its very low electron effective mass, high Curie temperature, and structural stability. In this paper, In2Mn2O7 with pyrochlore structure was successfully prepared by high temperature and high pressure combined with the sol–gel method, and the in situ high-pressure X-ray diffraction experiment was carried out on it. The results showed that the structure of In2Mn2O7 was very stable in the pressure range of 0–29.0 GPa, and its bulk modulus was given. This lays a foundation for the application of In2Mn2O7 in extreme environments.

Synthesis, optical, and electrical properties of starch/chitosan/NaTiO3 bio-nanocomposites modified with ErCl3

Solid polymer electrolytes (SPEs) based on nanocomposites are attracting increasing attention due to their technological and industrial applications. In the present work, a facile aqueous casting method was utilized for the preparation of a starch-chitosan blend loaded with nanosized NaTiO3 (NTO) and co-mixed with ErCl3 (EC) salt. The interactions between OH group of starch and N–H group of chitosan with NTO and EC, and the films' crystallinity and surface morphology were studied by FTIR, XRD, and SEM. UV-Vis-NIR measurements showed the indirect (direct) optical band gaps decreased from 3.4 to 2.0 eV (4.5 to ~ 2.5 eV), i.e., ~ 41–44 % shrinking. At the time that the films maintained a reasonable transmittance. The optical constants of the films; extinction coefficient, refractive index, and the carrier’s concentration to the electron effective mass (N/m*) are reported. N/m* of the pure blend was 4.85 x 1039 (kg-1 m-3) increased to 1.64 times and 2.8 times after loading with 1.0% NTO and 20% EC, respectively. Various dielectric parameters (dielectric constant ε', dielectric loss ε'', ac conductivity σac, and dielectric moduli M' & M'') were evaluated in the frequency range 5 Hz - 1 MHz and temperatures of 298 - 353 K. The conductivity (σac) of the blend increased from 1.10×10-3 S/cm to 8.17×10-3 S/cm after modifying with 20% EC, i.e., became 8 times greater. Moreover, the influence of NTO and EC on the conduction mechanism and Cole-Cole plots are discussed. The improvements in the optical and electrical properties of EC/NTO/blend illustrate the possibility of extending the applications of these smart materials to include optoelectronic devices, batteries, and supercapacitors.

Computationally Accelerated Discovery and Experimental Demonstration of Gd0.5La0.5Co0.5Fe0.5O3 for Solar Thermochemical Hydrogen Production

Solar thermochemical hydrogen (STCH) production is a promising method to generate carbon neutral fuels by splitting water utilizing metal oxide materials and concentrated solar energy. The discovery of materials with enhanced water-splitting performance is critical for STCH to play a major role in the emerging renewable energy portfolio. While perovskite materials have been the focus of many recent efforts, materials screening can be time consuming due to the myriad chemical compositions possible. This can be greatly accelerated through computationally screening materials parameters including oxygen vacancy formation energy, phase stability, and electron effective mass. In this work, the perovskite Gd0.5La0.5Co0.5Fe0.5O3 (GLCF), was computationally determined to be a potential water splitter, and its activity was experimentally demonstrated. During water splitting tests with a thermal reduction temperature of 1,350°C, hydrogen yields of 101 μmol/g and 141 μmol/g were obtained at re-oxidation temperatures of 850 and 1,000°C, respectively, with increasing production observed during subsequent cycles. This is a significant improvement from similar compounds studied before (La0.6Sr0.4Co0.2Fe0.8O3 and LaFe0.75Co0.25O3) that suffer from performance degradation with subsequent cycles. Confirmed with high temperature x-ray diffraction (HT-XRD) patterns under inert and oxidizing atmosphere, the GLCF mainly maintained its phase while some decomposition to Gd2-xLaxO3 was observed.

Electron, phonon and thermoelectric properties of Cu7PS6 crystal calculated at DFT level

The promising class of the environment-friendly thermoelectrics is the copper-based argyrodite-type ion-conducting crystals exhibiting just extraordinary low thermal conductivity below the glass limit associated with the molten copper sublattice leading to a softening of phonon modes. To explain why the argyrodite structure containing copper ions favors the low thermal conductivity, we have utilized the ab initio calculations of the electron, phonon, and thermoelectric properties of Cu7PS6 crystal in the framework of the density functional and Boltzmann transport theories. To obtain the reliable thermoelectric properties of Cu7PS6, we take into account the dependence of the electron effective mass m* on the redundant carrier concentration n. We propose to use the Burstein–Moss effect for the calculation of the electron effective mass m* of a semiconductor. We have found the strong nonlinear character of copper atom vibrations in Cu7PS6 which exceeds substantially the similar values for phosphorous and sulfur atoms. The large vibration nonlinearity of the copper atoms found in Cu7PS6 explains the diffusion-like heat transfer and the relatively low coefficient of the lattice thermal conductivity (κ = 0.7 W/(m K)), which is favorable to achieve the large thermoelectric figure of merit.

Energy Structure and Luminescence of CeF3 Crystals

The results of the calculation of the energy band structure and luminescent research of CeF3 crystals are presented. The existence of two 5d1 and 5d2 subbands of the conduction band genetically derived from 5d states of Ce3+ ions with different effective electron masses of 4.9 me and 0.9 me, respectively, is revealed. The large electron effective mass in the 5d1 subband facilitates the localization of electronic excitations forming the 4f-5d cerium Frenkel self-trapped excitons responsible for the CeF3 luminescence. The structure of the excitation spectra of the exciton luminescence peaked at 290 nm, and the defect luminescence at 340 nm confirms the aforementioned calculated features of the conduction band of CeF3 crystals. The peculiarities of the excitation spectra of the luminescence of CaF2:Ce crystals dependent on the cerium concentration are considered with respect to the phase formation possibility of CeF3.

Electron, Phonon and Thermoelectric Properties of Cu7PS6 Crystal Calculated at DFT Level

The promising class of the environment-friendly thermoelectrics is the copper-based argyrodite-type ion-conducting crystals exhibiting just extraordinary low thermal conductivity below the glass limit associated with the molten copper sublattice leading to a softening of phonon modes. To explain why the argyrodite structure containing copper ions favors the low thermal conductivity, we have utilized the ab initio calculations of the electron, phonon, and thermoelectric properties of Cu7PS6 crystal in the framework of the density functional and Boltzmann transport theories. To obtain the reliable thermoelectric properties of Cu7PS6, we take into account the dependence of the electron effective mass m* on the redundant carrier concentration n. We propose to use the Burstein-Moss effect for the calculation of the electron effective mass m* of a semiconductor. We have found the strong nonlinear character of copper atom vibrations in Cu7PS6 which exceeds substantially the similar values for phosphorous and sulfur atoms. The large vibration nonlinearity of the copper atoms found in Cu7PS6 explains the diffusion-like heat transfer and the relatively low coefficient of the lattice thermal conductivity (κ = 0.7 W/(m⋅K)), which is favorable to achieve the large thermoelectric figure of merit.