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We report density-functional-theory calculations of the electronic band structures and optical absorption spectra of two-dimensional crystals of Ga$_2$X$_2$ (X=S, Se, and Te). Our calculations show that all three two-dimensional materials…
In2O3 is a prototype wide-band-gap semiconductor that exhibits metallic conductivity when highly doped with Sn while retaining a high degree of transparency to visible light. It is widely used as a transparent window/electrode in solar…
Systematic investigation of atomic structure of N-ion implanted TiO2 (thin films and bulk ceramics) was performed by XPS measurements (core levels and valence bands) and first-principles density functional theory (DFT) calculations. In bulk…
A systematic study of the electronic structure and optical properties of the thio-apatites Ba$_5$(VS$_{\alpha}$O$_{\beta}$)$_3$X (X= Cl, F, Br, I) is carried out through first principles density functional theory simulations. The band gap…
We studied the optical conductivity of electron doped Pr{1-x)Ce(x)CuO(4) from the underdoped to the overdoped regime. The observation of low to high frequency spectral weight transfer reveals the presence of a gap, except in the overdoped…
The crystal structure and physical properties of BaFe2As2, BaCo2As2, and BaNi2As2 single crystals are surveyed. BaFe2As2 gives a magnetic and structural transition at TN = 132(1) K, BaCo2As2 is a paramagnetic metal, while BaNi2As2 has a…
DFT and AIMD are used to investigate the structural, stability, electronic, thermal, and optical properties of the quasi-2D C2N2O structure. The structure exhibits thermal and energy stability, signifying robustness under ambient…
In$_2$Se$_3$ is a semiconductor material that can be stabilized in different crystal structures (at least one 3D and several 2D layered structures have been reported) with diverse electrical and optical properties. This feature has plagued…
Electronic, optical and transport properties of the graphene/ZnO heterostructure have been explored using first-principles density functional theory. The results show that Zn12O12 can open a band gap of 14.5 meV in graphene, increase its…
In this study, we investigate the electronic, optical, thermoelectric, and thermodynamic properties of Ca(InP)2 through comprehensive theoretical calculations Ca(InP)2 is a compound with promising applications in materials science and…
The electrodynamic properties of Ba(Fe$_{0.92}$Co$_{0.08})_2$As$_{2}$ and Ba(Fe$_{0.95}$Ni$_{0.05})_As$_{2}$ single crystals have been investigated by reflectivity measurements in a wide frequency range. In the metallic state, the optical…
The local structures and optical absorption characteristic of Fe doped TiO2 nanoparticles synthesized by the sol-gel method were characterized by X-ray Diffraction (XRD), X-ray absorption fine structure spectroscopy (XAFS) and UV-Vis…
We present measurements of the optical spectra on Na$_{0.7}$CoO$_2$ single crystals. The optical conductivity shows two broad interband transition peaks at 1.6 eV and 3.2 eV, and a weak midinfrared peak at 0.4 eV. The intraband response of…
Single-layer TaS$_2$ is epitaxially grown on Au(111) substrates. The resulting two-dimensional crystals adopt the 1H polymorph. The electronic structure is determined by angle-resolved photoemission spectroscopy and found to be in excellent…
The ab-plane reflectance of a Pr2CuO4 single crystal has been measured over a wide frequency range at a variety of temperatures, and the optical properties determined from a Kramers-Kronig analysis. Above ~ 250 K, the low frequency…
This study investigates the novelty of the crystalline and electronic structure of (Mg,Ti)-doped ZnO and the co-doped Zn1-x-yMgxTiyO structures using Gaussian and plane-wave basis sets, as implemented in the CP2K code. The goal of…
The conductivity and permittivity optical spectra of iron-pnictide Ba(Fe0.9Co0.1)2As2 film (Tc=20 K) are analyzed. In the superconducting state, at all temperatures up to Tc the temperature dependences of the magnetic field penetration…
The a-axis optical properties of a detwinned single crystal of YBa_2Cu_3O_6.50 in the ortho II phase (Ortho II Y123, T_c= 59 K) were determined from reflectance data over a wide frequency range (70 - 42 000 cm^-1) for nine temperature…
Here we report the synthesis and superconductivity of a novel ternary compound LaPd2Bi2. Shiny plate-like single crystals of LaPd2Bi2 were first synthesized by high-temperature solution method with PdBi flux. X-ray diffraction analysis…
Two-dimensional ultrawide bandgap materials, with bandgaps significantly wider than 3.4 eV, have compelling potential advantages in nano high-power semiconductor, deep-ultraviolet optoelectronics, and so on. Recently, two-dimensional…