Ab initio studies of structural,electronic, optical,elastic and thermal properties of Ag-chalcopyrites (AgAlX2: X=S,Se)

The ab-initio calculations for the structural, electronic, optical, elastic and thermal properties of Ag-chalcopyrites (AgAlX₂: X=S and Se) have been reported using the full potential linearized augmented plane wave (FP-LAPW) method. In this paper, the recently developed Tran–Blaha modified Becke–Johnson potential is used along with the Wu-Cohen generalized gradient approximation (WC-GGA) for the exchange-correlation potential. Results are presented for lattice constants, bulk modulus and its pressure derivative, band structures, dielectric constants and refractive indices. We have also computed the six elastic constants (C₁₁, C₁₂, C₁₃, C₃₃, C₄₄, C₆₆). The thermodynamical properties such as thermal expansion, heat capacity, Debye temperature, entropy, bulk modulus are calculated employing the quasi-harmonic Debye model at different temperatures (0–900 K) and pressures (0–8 GPa) and the silent results are interpreted. Hardness of the materials is calculated for the first time at different temperatures and pressures.     

Structural,electronic and mechanical properties of RuO2 from first-principles calculations

The structural, electronic and mechanical properties of ruthenium oxide (IV) (RuO₂) in various space groups have been calculated using full-potential linear muffin-tin orbital method. The exchange and correlation potential is treated by local density approximation. The calculated ground state properties, including, lattice constants, internal parameters, bulk modulus and the pressure derivative of the bulk modulus are in good agreement with the available data. This compound is found to undergo a series of structural phase transitions under high pressure. The sequence of the structural phase transition is: rutile→marcasite→pyrite→fluorite that occurs at around 4.92, 22.9 and 100.6 GPa, respectively. The elastic constants C_ij for RuO₂ in its different structures are calculated using the total energy variation with strain technique. The polycrystalline elastic moduli, namely; shear modulus, Young's modulus, Poisson's ratio, sound velocities and Debye temperature were derived from the obtained single-crystal elastic constants. Band structure calculations show that this compound is a narrow band gap semiconductor with a gap of 0.47 eV in its fluorite structure. While for rutile, marcasite and pyrite structures, this compound exhibits metallic properties.     

Elastic and thermodynamic properties of the SiB2O4 (B=Mg,Zn and Cd) cubic spinels: An ab initio FP-LAPW study

The structural, elastic and thermodynamic properties of the SiB₂O₄ (B=Mg, Zn and Cd) cubic spinels have been investigated through ab initio full-potential linearized augmented plane wave calculations. The calculated structural parameters are in good agreement with the available experimental and theoretical data. The single crystal elastic constants are numerically estimated using total energy-strain approach with two different sets of distortions. The polycrystalline aggregate elastic parameters are calculated from the single crystal elastic constants via the Voigt–Reuss–Hill approximations. Mechanical stability, sound velocities, ductility/brittleness, elastic anisotropy, Debye temperature and pressure dependence of the elastic constants of the title compounds are also assessed. The temperature dependence of the lattice parameter, bulk modulus, volume thermal expansion coefficient, isochoric and isobaric heat capacity and Debye temperature in a wide temperature interval at some different fixed pressures is predicted through the quasi-harmonic Debye model.     

Simulated solar cell device of CuGaSe2 by using CdS,ZnS and ZnSe buffer layers

We have performed ab-initio calculations for the structural, electronic, optical, elastic and thermal properties of the copper gallium chalcopyrite (CuGaSe₂). The Full Potential Linearized Augmented Plane Wave (FP-LAPW) method is used to find the equilibrium structural parameters and to compute the full elastic tensors. We have reported electronic and optical properties with the recently developed density functional of Tran and Blaha. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients, optical conductivities, are calculated for photon energies up to 30 eV. The thermodynamical properties such as thermal expansion, heat capacity, Debye temperature, entropy and Grüneisen parameter, bulk modulus and hardness are calculated employing the quasi-harmonic Debye model at different temperatures (0–1200 K) and pressures (0–8 GPa) and the silent results are interpreted. To check the potentiality of CuGaSe₂ as future solar cell material, device modeling and simulation studies have been carried out with a variety of buffer layers over CuGaSe₂ absorption layer. The band diagram and J/V curves are analyzed and device performance parameters i.e. efficiency, open circuit voltage, short circuit current, quantum efficiency are calculated for CdS, ZnS and ZnSe buffer layers. Simulation results for CuGaSe₂ thin layer solar cell show the maximum efficiency (15.8%) with ZnSe as the buffer layer. Most of the investigated parameters are reported for the first time.     

Structural,elastic, electronic and thermodynamic properties of the filled skutterudite CeOs4Sb12 determined by density functional theory

Structural, elastic, electronic and thermodynamic properties of the ternary cubic filled skutterudite CeOs₄Sb₁₂ compound were calculated using the full-potential linear muffin-tin orbital implementation of density functional theory. The exchange-correlation potential was treated with the local density approximation. The calculated ground state quantities such as the lattice parameter, atomic position parameters of Sb atoms, bulk modulus and its pressure derivative are compared to the available experimental data. We have computed the elastic moduli and their pressure dependence, which have not been calculated or measured yet. The Debye temperature is estimated from the average sound velocity. From the elastic parameter behavior, it is inferred that this compound is elastically stable and brittle in nature. The electronic band structure calculations revealed metallic behavior for the herein studied compound at zero pressure, but under pressure effect, the metallic character disappears and the compound becomes a narrow indirect band gap semiconductor. Through the quasi-harmonic Debye model, in which phononic effects are considered, the effect of pressure P and temperature T on the lattice constant, bulk modulus, heat capacity, thermal expansion coefficient and Debye temperature are investigated.     

Electronic band structure and optoelectronic properties of double perovskite Sr2MgMoO6 through modified Becke-Johnson potential

The crystal structure, electronic and optical properties of double perovskite Sr₂MgMoO₆ have been calculated by using the full-potential linear augmented plane wave (FP-LAPW) method. The band structure and density of states (DOS) were carried out by the modified Becke–Johnson (mBJ) exchange potential approximation based on the density functional theory (DFT). The calculated band structure shows a direct band gap (Γ–Γ) of 2.663 eV for Sr₂MgMoO₆. The compound Sr₂MgMoO₆ has a triclinic structure with the space group I-1, the lattice parameters a=5.5666 Å, b=5.5661 Å and c=7.9191 Å, which are used in our calculations. The optical parameters, like dielectric constant, refractive index, reflectivity and energy loss function were also calculated and analyzed. This work provides the first quantitative theoretical prediction of the optical properties and electronic structure for the triclinic phase of Sr₂MgMoO₆.     

First-principles calculations of structural,elastic, electronic and optical properties of XO (X=Ca,Sr and Ba) compounds under pressure effect

The structural, elastic, electronic and optical properties of XO (X= Ca, Sr and Ba) compounds were investigated by the density functional theory. A good agreement was found between our calculated results and the available theoretical and experimental data of the lattice constants. Young's modulus, Poisson ratio, bulk modulus, elastic constants and their pressure derivatives are also calculated. SrO and BaO compounds present a transition phase at 39.72 and 27.28 GPa. The SrO compound shows a change from direct band gap (Γ–Γ) to indirect band gap (Γ–X) at about 15 GPa. The top of the valence bands reflects the s electronic character for all structures. We investigate the effective mass of electrons as function of pressure at the Γ point for CaO, SrO and BaO compounds. Calculations of the optical spectra have been performed for the energy range 0–60 eV. The origin of the spectral peaks was interpreted based on the electronic structures. The enhancement of pressure increases the static dielectric function and refractive index of CaO, SrO and BaO.     

Structural,elastic, electronic and thermodynamic properties of uranium filled skutterudites UFe4P12: First principle method

We present a theoretical study of structural, elastic, thermodynamic, and electronic properties of the uranium filled skutterudite UFe₄P₁₂. We use the full-potential linear muffin–tin orbital (FP-LMTO) method in which the local density approximation (LDA) is used for the exchange-correlation (XC) potential. The lattice parameter at equilibrium, the bulk modulus, its pressure derivative, the elastic constants and the band structure energy of the filled skutterudite UFe₄P₁₂ are calculated and systematically compared to available theoretical and experimental data. Herein, we use the total energy variation as function of strain technique to determine independent elastic constants and their pressure dependence. Furthermore, using quasi-harmonic Debye model with phonon effects, the effect of pressure P and temperature T on the lattice parameter, bulk modulus, thermal expansion coefficient, Debye temperature and the heat capacity of UFe₄P₁₂ are investigated for the first time. Band structure of UFe₄P₁₂ indicates a tendency of forming a pseudo-gap that appears above the Fermi level at Γ point. This is a unique characteristic of skutterudite, especially when a single phosphorous p-band crosses the Fermi level. The crossing band is, indeed, pushed down by the repulsion of U f-resonance states.     

GaAs thermal treatment with fullerenes

Fullerenes C₆₀ were introduced into the GaAs crystal through the dislocation network by means of thermal diffusion. Energy level at 0.34–0.42 eV above the valence band was identified, which could be related to C₆₀. Interaction between C₆₀ vibration modes and GaAs Debye phonons was evidenced by the measurements of electric parameters. After the thermal treatment, electron mobility had diminished significantly as compared to pure GaAs crystals. This phenomenon was related to the changes in the EL2 level.     

First principles study of electronic and optical properties of the ternary SnSb4S7 using modified Becke-Johnson potential

The electronic and optical properties of SnSb₄S₇ compound are calculated by the full-potential linearized augmented plane-wave (FP-LAPW) method. The density of states (DOS) is carried out by the modified Becke-Johnson (mBJ) exchange potential approximation based on density functional theory (DFT). The compound SnSb₄S₇ has a monoclinic structure with the space group P2₁/m with lattice parameters of a=11.331 Å, b=3.865 Å and c=13.940 Å. The band gap is calculated to be 0.8 eV. The optical parameters, like dielectric constant, refractive index, reflectivity and energy loss function were also calculated and analyzed. The present work provides information about variation of the electronic and optical properties which reveals that SnSb₄S₇ is suitable for optoelectronic devices.     

Time effect of annealing on phase transformations of Cu–Al–Cr nano-ferrites prepared by a co-precipitation method

Amounts of the as-prepared CuAl_0.6Cr_0.2Fe_1.2O₄ nanoparticles by the co-precipitation method have been annealed for different time t for each amount at 800 °C. The samples were characterized using XRD, IR and Mössbauer spectroscopy. The structure of the nanoparticles was transformed from cubic-to-tetragonal-to-cubic with the increase in t. This transformation was assigned to the Jahn–Teller effect (JTE) of Cu²⁺ ions. The transformation process from cubic to tetragonal occurred at annealing time 12 h, whereas the transformation from tetragonal-to-cubic occurred at t≥16 h. The crystallite size, lattice parameters, IR band positions and intensities, force constants, threshold frequency, Debye temperature and stiffness constant were affected by JTE and showed dependence on t. The Mössbauer spectra and parameters confirmed the transformation process by JTE and showed dependence on t. This study confirmed that the increase of annealing time can leads to moving the metallic ions between the crystal sublattices against their site preference and increasing the inversion of cation distributions.     

Characteristics of RF reactive sputter-deposited Pt/SiO2/n-InGaN MOS Schottky diodes

All RF sputtering-deposited Pt/SiO₂/n-type indium gallium nitride (n-InGaN) metal–oxide–semiconductor (MOS) diodes were investigated before and after annealing at 400 °C. By scanning electron microscopy (SEM), the thickness of Pt, SiO_2, n-InGaN layer was measured to be ~250, 70, and 800 nm, respectively. AFM results also show that the grains become a little bigger after annealing, the surface topography of the as-deposited film was smoother with the rms roughness of 1.67 nm and had the slight increase of 1.92 nm for annealed sample. Electrical properties of MOS diodes have been determined by using the current–voltage (I–V) and capacitance–voltage (C–V) measurements. The results showed that Schottky barrier height (SBH) increased slightly to 0.69 eV (I–V) and 0.82 eV (C–V) after annealing at 400 °C for 15 min in N₂ ambient, compared to that of 0.67 eV (I–V) and 0.79 eV (C–V) for the as-deposited sample. There was the considerable improvement in the leakage current, dropped from 6.5×10⁻⁷ A for the as-deposited to 1.4×10⁻⁷ A for the 400 °C-annealed one. The annealed MOS Schottky diode had shown the higher SBH, lower leakage current, smaller ideality factor (n), and denser microstructure. In addition to the SBH, n, and series resistance (R_s) determined by Cheungs׳ and Norde methods, other parameters for MOS diodes tested at room temperature were also calculated by C–V measurement.     

Density functional theory study of tin and titanium dioxides: Structural and mechanical properties in the tetragonal rutile phase

Structural and mechanical properties in rutile (tetragonal) phases of SnO₂ and TiO₂ are investigated by performing first-principle density functional theory (DFT) calculations. Generalized Gradient Approximation (GGA) potentials of electronic exchange and correlation part parameterized by Perdew–Burke–Ernzerhof (PBE) are used. Second order elastic stiffness constants, bulk modulus, first-derivative of bulk modulus, and pressure behavior of these mechanical properties are studied up to pressure of 10 GPa. Structural properties and elastic constants of SnO₂ and TiO₂ calculated in this study are compatible with experimental and other available theoretical studies. Electronic band gap energies of these semiconductors are also calculated. As expected, the calculated values by standard DFT calculations are underestimated in comparison to experimental values.     

Defects in Zn1−x−yCoxMgyO nanoparticles: Probed by XRD,RAMAN and PAS techniques

Wurtzite Zn_1?x?yMg_xCo_yO nanoparticles of size 14–20 nm are synthesized by the conventional coprecipitation route and are analyzed using XRD, FESEM, UV–visible, Raman, and Positron annihilation spectroscopic techniques. XRD patterns reveal formation of a single wurtzite phase of ZnO on adding Mg, Co or both. In addition to six Raman active modes corresponding to the wurtzite structure of space group C_6ν⁴, we also observe additional Raman modes at 519, 544 and 673 cm^?1 irrespective of the dopant type and concentration. These modes exactly match with the silent vibrational modes of ZnO lattice as calculated by the ab initio calculations. From positron life time measurements, we observe that while the shortest lifetime τ₁, the lifetime of positrons that annihilate in the grain boundary regions match well with the lifetime of positrons in a defect free ZnO (τ₁～158 ps), the intermediate lifetime, τ₂ of all three samples match with the life time of positron annihilating at the cluster of (Zn+O) di-vacancies. We conclude that the origin of additional Raman modes is not due to impurities as reported in the literature rather is due to host lattice defects.     

High-performance n-type organic field-effect transistors fabricated by ink-jet printing using a C60 derivative

We report on the performance of ink-jet-printed n-type organic thin-film transistors (OTFTs) based on a C₆₀ derivative, namely, C₆₀-fused N-methyl-2-(3-hexylthiophen-2-yl)pyrrolidine (C₆₀TH-Hx). The new devices exhibit excellent n-channel performance, with a highest mobility of 2.8 × 10^?2 cm² V^?1 s^?1, an I_On/I_Off ratio of about 1 × 10⁶, and a threshold voltage of 7 V. The C₆₀TH-Hx films show large crystalline domains that result from the influence of an evaporation-induced flow, thus leading to high electron mobility in the ink-jet-printed devices.     

Tin naphthalocyanine complexes for infrared absorption in organic photovoltaic cells

In this work, we examine the optical properties of tin naphthalocyanine dichloride (SnNcCl₂), and its performance as an electron donor material in organic photovoltaic cells (OPVs). As an active material, SnNcCl₂ is attractive for its narrow energy gap which facilitates optical absorption past a wavelength of λ = 1100 nm. We demonstrate a power conversion efficiency of η_P = (1.2 ± 0.1)% under simulated AM1.5G solar illumination at 100 mW/cm² using the electron donor–acceptor pairing of SnNcCl₂ and C₆₀ in a bilayer device architecture. While some phthalocyanines have been previously used to improve infrared absorption, this is often realized through the formation of molecular dimers. In SnNcCl₂, the infrared absorption is intrinsic to the molecule, arising as a result of the extended conjugation. Consequently, it is expected that SnNcCl₂ could be utilized in bulk heterojunction OPVs without sacrificing infrared absorption.     

Phase equilibrium of a CuInSe2–CuInS2 pseudobinary system studied by combined first-principles calculations and cluster expansion Monte Carlo simulations

We report the phase diagram of a CuInSe₂–CuInS₂ pseudobinary system calculated by a combination of first-principles calculations based on density functional theory, cluster expansion, and Monte Carlo simulations. All formation energies of CuIn(Se_1−xS_x)₂ (CISS) alloys are positive, indicating that CISS alloy is a miscibility gap system and has a tendency to phase separation. The phase diagram computed with conventional cluster expansion shows a miscibility gap with consolute temperature T_C=170 K. The contribution of lattice vibrations lowers T_C to 130 K. The miscibility gaps for the CuInSe₂–CuInS₂ system are predicted to be asymmetric. The effect of lattice vibrations on the miscibility gap is found to be large, and the size mismatch mechanism can be used to explain the large vibrational effect in the CuInSe₂–CuInS₂ system.     

Mechanical and electronic properties of Ca1−xMgxO alloys

The structural, mechanical, elastics anisotropy and electronic properties of Ca_1−xMg_xO in the cubic structure are investigated using density functional theory calculations. The lattice parameters, elastic constants and elastic modulus are in excellent agreement with the experimental and others theoretical data. The sound velocities and the Debye temperatures are calculated for all the Ca_1−xMg_xO alloys using the calculated elastic constants and elastic modulus. The elastic anisotropy are characterized by calculating several different anisotropic indexes and describing the three dimensional surface constructions. Finally, electronic structure studies show that Ca_1−xMg_xO alloys are direct band gap semiconductors.