Electronic and optical properties of single-layer MoS<Subscript>2</Subscript>

The electronic structures of a MoS₂ monolayer are investigated with the all-electron first principle calculations based on the density functional theory (DFT) and the spin-orbital couplings (SOCs). Our results show that the monolayer MoS₂ is a direct band gap semiconductor with a band gap of 1.8 eV. The SOCs and d-electrons in Mo play a very significant role in deciding its electronic and optical properties. Moreover, electronic elementary excitations are studied theoretically within the diagrammatic self-consistent field theory. Under random phase approximation, it shows that two branches of plasmon modes can be achieved via the conduction-band transitions due to the SOCs, which are different from the plasmons in a two-dimensional electron gas and graphene owing to the quasi-linear energy dispersion in single-layer MoS₂. Moreover, the strong optical absorption up to 10⁵ cm^-1 and two optical absorption edges I and II can be observed. This study is relevant to the applications of monolayer MoS₂ as an advanced photoelectronic device.     

Electronic and optical properties of Fe<Subscript>2</Subscript>SiO<Subscript>4</Subscript> under pressure effect: ab initio study

We report first-principles studies the structural, electronic, and optical properties of the Fe₂SiO₄ fayalite in orthorhombic structure, including pressure dependence of structural parameters, band structures, density of states, and optical constants up to 30 GPa. The calculated results indicate that the linear compressibility along b axis is significantly higher than a and c axes, which is in agreement with earlier work. Meanwhile, the pressure dependence of the electronic band structure, density of states and partial density of states of Fe₂SiO₄ fayalite up to 30 GPa were presented. Moreover, the evolution of the dielectric function, absorption coefficient (α(ω)), reflectivity (R(ω)), and the real part of the refractive index (n(ω)) at high pressure are also presented.     

Electronic structure,ferroelectricity and optical properties of CaBi<Subscript>2</Subscript>Ta<Subscript>2</Subscript>O<Subscript>9</Subscript>

Using first-principles calculations based on density-functional theory in its local-density approximation, we investigated the Electronic structure, ferroelectricity and optical properties of CaBi₂Ta₂O₉ (CBT) for the first time. It is found that CBT compound has an indirect band gap of 3.114 eV and the O 2s and 2p states are strongly hybridized with the 6s states of Bi which belong to the (Bi₂O₂)²⁺ planes. The quite strong Ta–O and Bi–O hybridization is the primary source for ferroelectricity. Our results imply that the interaction between Bi and O is highly covalent. The anisotropy occurs mainly above 4 eV in the optical properties. The different optical properties have been discussed.     

First-principles calculations of SO<Subscript>2</Subscript> sensing with Si nanowires

High chemical reactivity and large surface-to-volume ratio have recently led to growinginterest in the employment of silicon nanowires (SiNWs) in sensing applications forchemical species detection. The working principle of SiNWs sensors resides in thepossibility to induce modifications in their electronic properties via molecularinteraction. A detailed analysis of the interaction of Si with molecular compounds is thenrequired to design and optimize NW-based sensors. Here we study the mechanisms ofadsorption on SiNWs of SO₂, an air pollutant with pernicious effects on humans.First-principles density-functional calculations are performed to calculate the electronicstructure of a SO₂molecule adsorbed at a silicon surface in case of undoped substrate and in presence ofsubstitutional subsurface and deep boron impurities. Comparing the results with the caseof NO₂ adsorption –a similar molecule that, nonetheless has a very different interaction with a Si surface –,we show the specific traits of SO₂ interaction: formation of localized states in theband-gap and absence of reactivation of pre-existing and passivated sub-surfaceimpurities. A connection between the modifications in the system electronic structure andthe strength of the molecular interaction is discussed.     

Electronic properties of orthorhombic LiGaS<Subscript>2</Subscript> and LiGaSe<Subscript>2</Subscript>

We report theoretical calculations of the band structure and density of states for orthorhombic LiGaS₂ (LGS) and LiGaSe₂ (LGSe). These calculations are based on the full potential linear augmented plane wave (FP-LAPW) method within a framework of density functional theory. Our calculations show that these crystals have similar band structures. The valence band maximum (VBM) and the conduction band minimum (CBM) are located at Γ, resulting in a direct energy band gap. The VBM is dominated by S/Se-p and Li-p states, while the CBM is dominated by Ga-s, S/Se-p and small contributions of Li-p and Ga-p. From the partial density of states we find that Li-p hybridizes with Li-s below the Fermi energy (E _F), while Li-s/p hybridizes with Ga-p below and above E _F. Also, we note that S/Se-p hybridizes with Ga-s below and above E _F.     

First-principles calculations on the electronic structure and optical properties of BaSi<Subscript>2</Subscript>

The electronic structure, densities of states and optical properties of the stable orthorhombic BaSi₂ have been calculated using the first-principle density function theory and pseudopotential method. The results show that BaSi₂ is an indirect semiconductor with the band gap of 1.086 eV, the valence bands of BaSi₂ are mainly composed of Si 3p, 3s and Ba 5d, and the conduction bands are mainly composed of Ba 6s, 5d as well as Si 3p. The static dielectric function ɛ ₁(0) is 11.17, the reflectivity n ₀ is 3.35, and the biggest peak of the absorption coefficient is 2.15×10₅ cm⁻¹. Supported by the National Natural Science Foundation of China (Grant Nos. 60566001 and 60766002), the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20050657003), the Scientific Research Foundation for the Returned Overseas Chinese Scholars, Ministry of Education of China (Grant No. (2005)383), the Specialized Fund of Nomarch for Excellent Talent of Science and Technology of Guizhou Province (Grant No. Z053114), the Scientific and Technological Projects for the Returned Overseas of Guizhou Province (Grant No. (2004)03), and the Top Talent’s Scientific Research Project of Organization Department of Guizhou Province (Grant No. Z053123)     

Electronic and optical properties of carbon supracrystalline <Emphasis Type=Italic>sp</Emphasis> <Subscript>2</Subscript> nanoallotropes

Electronic and optical properties of 2D conducting carbon supracrystals are studied. The band structure is calculated using the tight-binding method. One sample is classified as semimetal, and the remaining samples are classified as narrow-band-gap semiconductors. The optical conductivity of the supracrystalline structures is calculated. It is demonstrated that the conductivity of semimetal supracrystals may be substantially higher than the grapheme conductivity. Complex refractive indices of the supracrystals are estimated.     

Electronic and magnetic properties of Fe<Subscript>2</Subscript>SiC

The electronic structure and magnetic properties of Fe₂SiC compound have been studiedusing the framework of an all-electron full-potential linearized augmented-plane wave(FP-LAPW) method within the local density (LSDA) and + U corrected(LSDA + U)approximations. An antiferromagnetic spin ordering of Fe atoms is shown to be the groundstate for this compound. From the electronic band structures and density of states (DOS),Fe₂SiC has ametallic character and from the analysis of the site and momentum projected densities, itis deduced that the bonding is achieved through hybridization of Fe-3d with C-2p states andFe-3d withSi-3pstates. It is also pointed out that the Fe-C bonding is more covalent than Fe-Si. In theFM phase, the spin polarized calculations indicate that the total magnetic moment ofFe₂SiC increasesfrom 0.41 to 4.33μ _B when the Hubbard U parameter for iron isconsidered.     

Tuning electronic properties of In<Subscript>2</Subscript>O<Subscript>3</Subscript> nanowires by doping control

We present two effective routes to tune the electronic properties of single-crystalline In₂O₃ nanowires by controlling the doping. The first method involves using different O₂ concentrations during the synthesis. Lightly (heavily) doped nanowires were produced by using high (low) O₂ concentrations, respectively, as revealed by the conductances and threshold voltages of nanowire-based field-effect transistors. Our second method exploits post-synthesis baking, as baking heavily doped nanowires in ambient air led to suppressed conduction and a positive shift of the threshold voltage, whereas baking lightly doped nanowires in vacuum displayed the opposite behavior. Our approaches offer viable ways to tune the electronic properties of many nonstoichiometric metal oxide systems such as In₂O₃, SnO₂, and ZnO nanowires for various applications. PACS 85.35.-p     

The interfacial properties of SrRuO<Subscript>3</Subscript>/MoS<Subscript>2</Subscript> heterojunction: a first-principles study

First-principles calculation was used to study the interfacial properties of theSrRuO₃ (1 1 1)/MoS₂(√3 × √3) heterojunction. It is found that the huge magneticmoments in of monolayer MoS₂ largely originate from the Ru-S hybridization for theRu-terminated interface. Moreover, for the SrO-terminated interface, we studied mainly themetal and semiconductor contact characteristic. The calculated results show that theSchottky barrier height can be significantly reduced to zero for the SrO-terminatedinterface. Schottky barrier heights dominate the transport behavior of theSrRuO₃/MoS₂ interface. Our results not only have potentialapplications in spintronics devices, but also are in favour of the scaling of field effecttransistors.     

Magnetism and optical properties of nanocrystalline Cu<Subscript>2</Subscript>O and TiO<Subscript>2</Subscript> powders

The optical spectra of Cu₂O and TiO₂ nanopowders have been studied, which contain information about structural defects and are of interest in the search for optimum regimes providing the synthesis of ferromagnetic nanocrystals with Curie temperatures above room temperature.     

Electronic structure of the TbMn<Subscript>0.33</Subscript>Ge<Subscript>2</Subscript> compound: Band calculation and optical experiment

The results of the investigation of the electronic structure and optical properties of the TbMn_0.33Ge₂ compound have been presented. The spin-polarized calculations of the band spectrum have been performed within the framework of the local spin density approximation (LSDA) with a correction for strong correlations in the 4f shell of the rare-earth ion (the LSDA + U method). The optical constants have been measured using the ellipsometric method and a number of spectral and electronic characteristics of the compound under investigation have been determined over a wide range of wavelengths. The interband part of the experimental dependence of the optical conductivity has been interpreted using the results of the calculation of the electron density of states.     

Structural,optical, and thermal properties of MAX-phase Cr<Subscript>2</Subscript>AlB<Subscript>2</Subscript>

First-principles calculations of the structural, optical, and thermal properties of Cr₂AlB₂ are performed using the pseudopotential plane-wave method within the generalized gradient approximation (GGA). Calculation of the elastic constant and phonon dispersion indicates that Cr₂AlB₂ is mechanically and thermodynamically stable. Analysis of the band structure and density of states indicates that Cr₂AlB₂ is metallic. The thermal properties under increasing temperature and pressure are investigated using the quasi-harmonic Debye model. The results show that anharmonic effects on Cr₂AlB₂ are important at low temperature and high pressure. The calculated equilibrium primitive cell volume is 95.91 Å3 at T = 300 K, P = 0 GPa. The ability of Cr₂AlB₂ to resist volume changes becomes weaker with increasing temperature and stronger with increasing pressure. Analysis of optical properties of Cr₂AlB₂ shows that the static dielectric function of Cr₂AlB₂ is 53.1, and the refractive index n ₀ is 7.3. If the incident light has a frequency exceeding 16.09 eV, which is the plasma frequency of Cr₂AlB₂, Cr₂AlB₂ changes from metallic to dielectric material.     

Nontrivial tensile behavior of rutile TiO<Subscript>2</Subscript> nanowires: a molecular dynamics study

In this paper, we study the tensile behavior of cylindrical rutile TiO₂ nanowires, employing molecular dynamics (MD) simulation technique. The third-generation charge optimized many-body (COMB3) has been used for interatomic potential modeling. The influence of temperature and nanowire diameter on Young’s modulus is investigated. Our simulations exhibit the anisotropic behavior of Young’s modulus as a function of diameter for different crystallographic orientations. Although our results are in good accord with the existing results in [1 0 0] direction, Young’s modulus adds up monotonically with increasing the cross-sectional diameter of nanowire in [0 0 1] direction. It is found that Young’s modulus of the nanowires are lower (higher) than the bulk value for [0 0 1] ([1 0 0]) direction. Furthermore, simulation results also indicate that Young’s modulus of rutile TiO₂ nanowire increases as a function of temperature for a given diameter, unexpectedly. The obtained results may be useful in the field of nanotechnology for optimizing mechanical performance to gain specific applications.     

The structural,electronic and optical properties of CuGa (Se<Subscript>x</Subscript>S<Subscript>1-x</Subscript>)<Subscript>2</Subscript> compounds from first-principle calculations

The structural, electronic and optical properties of theCuGa (Se _x S_1-x )₂alloy system have been performed systematic within generalized gradient approximation(GGA) of Perdew-Burke-Ernzerhof (PBE) implemented in the Cambridge serial total energypackage (CASTEP) code. We calculate the lattice parameters and axial ratio, which agreewith the experimental values quite well. The anion position parameters uare also predicted using the model of Abrahams and Bernstein and the results seem to betrustworthy as compared to the experimental and theoretical values. The total and partdensity of states are discussed which follow the common rule of the conventionalsemiconductors. The static dielectric tenser and refractive index are summarized comparedwith available experimental and theoretical values. Also the spectra of the dielectricfunctions, refractive index, reflectance, absorption coefficient and real parts ofphotoconductivity are discussed in details.     

Magnetic properties of ordered nanowires of the quasi-two-dimensional antiferromagnet SpFeMn(C<Subscript>2</Subscript>O<Subscript>4</Subscript>)<Subscript>3</Subscript>

Ordered arrays of nanowires of the photochromic antiferromagnet SpFeMn(C₂O₄)₃ (where Sp is 1-{(1′,3′,3′-trimethyl-6-nitro-5′-chlorospiro[2H-1-benzopyran-2,2′-indolin]-8-yl)methyl}pyridinium) have been fabricated in anodized aluminum oxide pores with diameters of 20 and 200 nm. It has been revealed that the growth of the spin-glass phase with noncollinear ordering of spins in nanowires is suppressed in favor of the uniaxial antiferromagnetic phase. A decrease in the nanowire diameter leads to an increase in the anisotropy of the magnetic resonance spectra. This is associated with the magnetocrystalline anisotropy that considerably exceeds the anisotropy of the nanowire shape.     

First-principles study on the electronic structure and optical properties of CrSi<Subscript>2</Subscript>

Using the first principle methods based on the plane-wave pseudo-potential theory, band structure, density of states and optical properties of CrSi₂ were studied. The calculation of band structure shows that CrSi₂ is an indirect semiconductor whose band gap is 0.353 eV. Density of states is mainly composed of 3d electron of Cr and 3p electron of Si. Dielectric function, refractive index, reflectivity, and absorption coefficient of CrSi₂ are also calculated. The calculation results of optical properties are in agreement with the experiments. Supported by the National Natural Science Foundation of China (Grant No. 60566001), the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20050657003), the Scientific Research Foundation for the Returned Overseas Chinese Scholars, Ministry of Education of China (Grant No. (2005)383), the Program for Excellent Young Talents of Guizhou Province (No. 20050528), the Specialized Nomarch Research Fund for the Excellent Science and Technology and Education Talent’s Projects of Guizhou Province, the Scientific and Technological Projects for the Returned Overseas Chinese Scholars, Guizhou Province (Grant No. (2004)03), and the Top Talent’s Scientific Research Project of Organization Department of Guizhou Province.     

The structure and photoluminescence properties of TiO<Subscript>2</Subscript>-coated ZnS nanowires

The structure and photoluminescence properties of TiO₂-coated ZnS nanowires were investigated. ZnS nanowires were synthesized by thermal evaporation of ZnS powder and then coated with TiO₂ by using the metal organic chemical vapor deposition (MOCVD) technique. We performed scanning electron microscopy, transmission electron microscopy (TEM), X-ray diffraction (XRD), energy-dispersive X-ray spectroscopy, and photoluminescence (PL) spectroscopy to characterize the as-synthesized and TiO₂-coated ZnS nanowires. TEM and XRD analyses revealed that the ZnS core and the TiO₂ coatings had crystalline zinc blende and crystalline anatase structures, respectively. PL measurement at room temperature showed that the as-synthesized ZnS nanowires had two emissions: a blue emission centered in the range from 430 to 440 nm and a green emission at around 515 nm. The green emission was found to be dominant in the ZnS nanowires coated with TiO₂ by MOCVD at 350°C for one or more hours, while the blue emission was dominant in the as-synthesized ZnS nanowires. Also the mechanisms of the emissions were discussed.     

NMR study and electrical properties investigation of Zn<Subscript>2</Subscript>P<Subscript>2</Subscript>O<Subscript>7</Subscript>

The α-Zn₂P₂O₇ compound was obtained by conventional solid-state reaction. The sample was characterized by X-ray powder diffraction, solid state ³¹P NMR MAS, and electrical impedance spectroscopy. The solid state ³¹P MAS NMR, performed at 121.49 MHz, shows three isotropic resonances at −21.1, −18.8, and −15.8 ppm, confirming the non-equivalency of the three PO₄ groups in the α-Zn₂P₂O₇ form. They are characterized by different chemical shift tensor parameters with the local geometrical features of the tetrahedra. Electrical impedance measurements of β-Zn₂P₂O₇, form stable for temperature greater than 403 K, were performed as a function of both temperature and frequency. The electrical conduction and dielectric relaxation have been studied. The AC conductivity obeys the universal power law. The approximation type correlated barrier hopping model explains the universal behavior of the n exponent. The impedance plane plot shows semicircle arcs at different temperatures, and an electrical equivalent circuit has been proposed to explain the impedance results. The circuits consist of the parallel combination of bulk resistance R _p and constant phase elements CPE. The simulated spectra show a good correlation with the experimental data.