- 标题
- 摘要
- 关键词
- 实验方案
- 产品
-
Band structure and optical constants of SnS <sub/>2</sub> single crystals
摘要： Absorption (K), reflection (R) and wavelength modulated transmission (ΔT/Δλ) spectra in SnS2 crystals of hexagonal phase (space group P63/mmc) were investigated in temperature interval from 300 to 10 K. It was established that indirect band gap (Eg ind - 2.403 eV) is due to unpolarized indirect transitions between Γ and M points of Brillouin zone. A minimal direct band gap (Eg dir - 2.623 eV) in E||b polarization is formed by direct allowed transitions and in E⊥b polarization (2.698 eV) by forbidden transitions in Γ point of Brillouin zone. A magnitude of refractive index (n) changes from 3 to 4 and has a maximum at 2.6 eV. Optical functions (n, k, ε1 and ε2) in energy region E > Eg (3 - 6.5 eV) were calculated from measured reflection spectra by Kramers-Kronig analysis. Features observed in reflection and optical function spectra were assigned to electron transitions. This electron transitions were localized in framework of theoretically calculated band structure.
关键词： optical functions,electronic band structure,layered SnS2 crystals,absorption, reflection and transmission spectra
更新于2025-09-23 15:23:52
-
Enhancement of monolayer SnSe light absorption by strain engineering: A DFT calculation
摘要： Strain effects on the electronic and optical properties of monolayer SnSe is studied by APW + lo method in DFT framework. The applied strains cause direct-indirect transition of SnSe band gap which is mainly constructed by s/p hybridization. The armchair εac and zigzag εzz reduce the unstrained band gap of 1.05 eV down to 0 eV at 12% compression, but at 12% tension, the band gap decreases to 0.726–0.804 eV. The band gap always increases under biaxial strain εb at at 12% compression to 12% tension. We observe an enhancement of real ε1(ω) and imaginary ε2(ω) parts of dielectric function by 14% ? 30% of magnitude, wider peak distribution to infrared and ultra-violet regions, and appearance of new peaks in the ε1(ω) and ε2(ω) spectrums. As a consequence, the light absorption α(ω) is significantly enhanced in the ultra-violet region and the absorption even starts at lower energy at infrared region.
关键词： Strain,Optical properties,Electronic band structure,First-principles,Monolayer SnSe
更新于2025-09-23 15:22:29
-
Elastic and optoelectronic properties of CaTa2O6 compounds: Cubic and orthorhombic phases
摘要： Using first principles density functional theory (DFT) simulations, the structural, electronic, optical and elastic properties of CaTa2O6 oxide for cubic and orthorhombic phases are studied by highly accurate (FP-LAPW) method within the GGA + U approximation. The calculated lattice parameters are consistent with available experimental data. The electronic band structure calculations have shown that the band gaps in CaTa2O6 are equal to 3.08 eV and 4.40 eV for the cubic and orthorhombic structures, respectively. For both the phases the main optical properties, e.g., absorption coefficient, dielectric constant, energy loss function, and reflectivity, refractive index, and extinction coefficient are calculated and discussed in detail in the spectral range 0-14 eV. Cubic and orthorhombic phases exhibit significantly different optical characteristics. The electronic bonding characters of CaTa2O6 with different symmetries are explored via charge density distribution mapping. Strong covalent bonding character dominates in both the phases of CaTa2O6. Elastic properties of CaTa2O6 for cubic and orthorhombic phases are also investigated. The stress strain method is used for the determination of elastic constants in both the phases. The bulk modulus, shear modulus, Young’s modulus, along with the important elastic anisotropy factors and Poisson’s ratio are studied in detail.
关键词： First principles density functional theory,GGA+U approximation,FP-LAPW method,Optical constants,Electronic band structure,electro technical materials
更新于2025-09-23 15:22:29
-
Investigation of the structural and electronic properties of InP1-xSbx alloy for mid-infrared optoelectronic applications: A TB-mBJ DFT study
摘要： The structural and electronic properties of InP1(cid:1)xSbx supercell structure at different percent of Sb incorporation have been studied under the Density Functional Theory formalism employing WIEN2K package. From the total energy calculations, the supercell lattice structures have been optimized. The structural properties have been calculated from the equation of state which suggests the supercell structures to be signi?cantly stable with a higher degree of compressive ?exibility (speci?cally, at lower percent of Sb incorporation). The contribution of the partial and total DOS (Density of States) of constituent elements to total DOS of the supercell structure has been investigated. The relativistic effects have been assimilated into the band structure calculation, along various high symmetry k directions for each supercell structure. The values obtained for band gap (both, direct and indirect), spin-orbit splitting energy and bowing coef?cient have been observed to vary signi?cantly as a function of Sb mole fraction. Moreover, a relationship has been established between band gap (both, direct and indirect) values and spin-orbit splitting energy with Sb mole fraction. The in?uence of SOC (spin-orbit coupling) effect on the parameters concerning electronic properties has also been analyzed. The effective mass values for conduction and valence sub-bands (heavy hole, light hole and spin orbit split-off hole) near the Brillouin zone has been calculated at different percent of Sb incorporation in InP1(cid:1)xSbx supercell structure. The interpretation of these results obtained suggests InP1(cid:1)xSbx material to be competent for mid-infrared optoelectronic applications.
关键词： III-V semiconductor,Electronic band structure,DOS,DFT calculation,Effective mass calculation,Structural and electronic property
更新于2025-09-23 15:21:01
-
Crystalline structure, electronic and lattice-dynamics properties of NbTe2
摘要： Layered-structure materials are currently relevant given their quasi-2D nature. Knowledge of their physical properties is currently of major interest. Niobium ditelluride possesses a monoclinic layered-structure with a distortion in the tellurium planes. This structural complexity has hindered the determination of its fundamental physical properties. In this work, NbTe2 crystals were used to elucidate its structural, compositional, electronic and vibrational properties. These findings have been compared with calculations based on density functional theory. The chemical composition and elemental distribution at the nanoscale were obtained through atom probe tomography. Ultraviolet photoelectron spectroscopy allowed the first determination of the work function of NbTe2. Its high value, 5.32 eV, and chemical stability allow foreseeing applications such as contact in optoelectronics. Raman spectra were obtained using different excitation laser lines: 488, 633, and 785 nm. The vibrational frequencies were in agreement with those determined through density functional theory. It was possible to detect a theoretically-predicted, low-frequency, low-intensity Raman active mode not previously observed. The dispersion curves and electronic band structure were calculated, along with their corresponding density of states. The electrical properties, as well as a pseudo-gap in the density of states around the Fermi energy are characteristics proper of a semi metal.
关键词： Electronic band structure,Ultraviolet photoelectron spectroscopy,Density functional theory,Atom probe tomography,Niobium ditelluride,Layered-structure materials,Raman spectra,Density of states,Semimetal
更新于2025-09-23 15:21:01
-
The electronic band structure analysis of OLED device by means of in situ LEIPS and UPS combined with GCIB
摘要： Low-energy inverse photoelectron spectroscopy (LEIPS) and ultraviolet photoelectron spectroscopy (UPS) incorporated into the multitechnique XPS system were used to probe the ionization potential and the electron affinity of organic materials, respectively. By utilizing gas cluster ion beam (GCIB), in situ analyses and depth profiling of LEIPS and UPS were also demonstrated. The band structures of the 10-nm-thick buckminsterfullerene (C60) thin film on Au (100 nm)/indium tin oxide (100 nm)/glass substrate were successfully evaluated in depth direction.
关键词： LEIPS–UPS,GCIB depth profile,OLED device,electronic band structure
更新于2025-09-23 15:21:01
-
Energy band and transport properties in magnetic aperiodic graphene superlattices of Thue-Morse sequence
摘要： Utilizing the transfer matrix method, we develop the electronic band structure and transport properties in Thue-Morse aperiodic graphene superlattices with magnetic barriers. It is found that the normal transmission is blocked and the position of the Dirac point can be shifted along the wavevector axis by changing the height and width ratio of magnetic barriers, which is intrinsic di?erent from electronic ?eld modulated superlattices. In addition, the angular threshold property of the transmission spectra and the oscillatory property of the conductance have been studied.
关键词： graphene superlattices,transport properties,electronic band structure,magnetic barriers,Thue-Morse sequence
更新于2025-09-23 15:21:01
-
Influence of the Cation on the Surface Electronic Band Structure and Magnetic Properties of Mn:ZnS and Mn:CdS Quantum Dot Thin Films
摘要： The effects of doping Mn into ZnS and CdS quantum dots are reported. Scanning tunneling spectroscopy spectra show a reduction in the electronic band gap in both CdS and ZnS upon incorporation of the Mn dopant. Mn:ZnS exhibits a rigid band shift toward higher bias which is reminiscent of a hole doping effect. This rigid band shift in Mn:ZnS is argued, with the help of X-ray photoelectron spectroscopy, to be due to a hole-doping mechanism caused by the favorable formation of Zn vacancies and a reduction in S vacancies compared to undoped ZnS films. In CdS no rigid band shift is observed even though the presence of Cd vacancies can be confirmed by photoemission and magnetic measurements. A strong sp-d hybridization is observed in the Mn:CdS film upon introducing the Mn dopant. d0 ferromagnetism is observed in both undoped ZnS and CdS quantum dot thin films at room temperature. Upon doping of Mn into ZnS the magnetization is reduced suggesting an antiparallel alignment of Mn-Mn or Mn-Zn vacancies nearest neighbors. Density Functional Theory supports the experimental results indicating the nearest neighbor Mn atoms prefer antiparallel alignment of their magnetic moments with preferred ground state of Mn in 3+ oxidation state.
关键词： CdS,Mn doping,quantum dots,magnetic properties,scanning tunneling spectroscopy,electronic band structure,X-ray photoelectron spectroscopy,density functional theory,ZnS
更新于2025-09-11 14:15:04
-
Light-emitting 9R-Si phase formed by Kr <sup>+</sup> ion implantation into SiO <sub/>2</sub> /Si substrate
摘要： Light-emitting layers of hexagonal 9R silicon were synthesized by ion implantation into SiO2/Si substrates. Using cross-sectional transmission electron microscopy, the formation of a 9R phase in a cubic silicon substrate near the interface with silicon dioxide under irradiation with Krt ions (80 keV) and subsequent annealing at 800 (cid:2)C is demonstrated. Arguments explaining how the new phase is formed through hexagonalization of the initial cubic silicon are presented. The synthesized 9R-Si layers are characterized by a low-temperature photoluminescence line with the maximum at a wavelength around 1240 nm. First-principles calculations of the 9R-Si electronic band structure showed that this material is an indirect-gap semiconductor with the bandgap value of 1.06 eV, which is in good agreement with the spectral position of the experimentally observed photoluminescence line. Believing that the proposed approach can be extended to other semiconductors, we calculated the electronic band structure of 9R germanium and predicted that the hexagonalization converts cubic Ge into a direct-gap semiconductor with the bandgap of 0.48 eV.
关键词： hexagonal silicon,photoluminescence,electronic band structure,9R-Si,ion implantation
更新于2025-09-10 09:29:36
-
Structural, elastic, electronic, thermodynamic, and optical properties of layered BaPd2As2 pnictide superconductor: A first principles investigation
摘要： BaPd2As2, belonging to the 122 pnictide group, is an iron-free layered transition metal arsenide which exhibits superconductivity at low temperature when realized in the ThCr2Si2 type structure (I4/mmm). We have performed density functional theory (DFT) based calculations to investigate the structural, elastic, electronic, thermodynamic, and optical properties of BaPd2As2 in this study. The structural, elastic, and the band structure features are compared with the available experimental and theoretical results. Pressure and temperature dependences of various important thermodynamic functions, e.g., bulk modulus, specific heats at constant pressure and volume, coefficient of volume thermal expansion, and Debye temperature are studied in details for the first time. The optical parameters of BaPd2As2 are also studied in details for the first time. The optical properties compliment the electronic band structure characteristics. Optical constants show significant dependence of the state of polarization of the incident electric field. BaPd2As2 exhibits high reflectance in the infrared and near-visible region and strongly absorbs the ultraviolet radiation. The relevance of the electronic energy density of states and the characteristic phonon frequency to superconductivity in BaPd2As2 is also discussed.
关键词： BaPd2As2 superconductor,Density functional theory,Electronic band structure,Optical properties,Elastic constants,Thermodynamic properties
更新于2025-09-10 09:29:36