Related papers: Experimental and Computational Studies of the Opti…
CuFeO$_2$ single crystals up to 50 mm in length and up to 10 mm in diameter were grown by the optical floating-zone method. Stoichiometric polycrystalline rods with a diameter of 6-12 mm were used as feed materials to produce crystals of…
We report density functional theory (DFT) band structure calculations on the transparent conducting oxides CuAlO2, CuGaO2, CuInO2 and CuCrO2. The use of the hybrid functional sX-LDA leads to considerably improved electronic properties…
In this study, the effects of sulfur substitution on the structural, mechanical, electronic, optical, and thermodynamic properties of RbTaO3-xSx have been investigated using the WIEN2k code in the framework of density functional theory…
Distinct shortcomings of individual halide perovskites for solar applications, such as restricted range of band gaps, propensity of ABX3 to decompose into AX+BX2, or oxidation of 2ABX3 into A2BX6 have led to the need to consider alloys of…
Metal sulfides are emerging as an important class of materials for photocatalytic applications, because of their high photo responsive nature in the wide visible light range. CdS in this class of materials, have a direct band gap of 2.4 eV,…
We report on a combined study of the de Haas-van Alphen effect and angle resolved photoemission spectroscopy on single crystals of the metallic delafossite PdRhO$_2$ rounded off by \textit{ab initio} band structure calculations. A high…
We study the dielectric function of CuBr$_\mathrm{x}$I$_{1-\mathrm{x}}$ thin film alloys using spectroscopic ellipsometry in the spectral range between 0.7 eV to 6.4 eV, in combination with first-principles calculations based on density…
Search for efficient materials for application in the fields of optoelectronics and photovoltaics are active areas of research across the world. The potential of compounds such as K${_3}$Cu${_3}$P${_2}$ is not yet fully realized. Therefore,…
We have studied the electronic structure of unoccupied states measured by O K-edge and Cu L-edge x-ray absorption spectroscopy (XAS), combined with crystal structure studied by high resolution powder x-ray diffraction (HRPXRD), of…
This study presents a comprehensive first-principles investigation of the structural, electronic and optical properties of monolayer \ch{Mo_{1-x}W_xS2} alloys, systematically exploring the full compositional range ($x=0$ to $1$) using…
Angular dependent core-hole screening effects have been found in the cobalt K-edge x-ray absorption spectrum of LiCoO2, using high-resolution data and parameter-free GGA+U calculations. The Co 1s core-hole on the absorber causes strong…
CO$_2$ is a major component of the icy mantles surrounding dust grains in planet and star formation regions. Understanding its photodesorption is crucial for explaining gas phase abundances in the coldest environments of the interstellar…
Recent technical and commercial successes of existing thin film solar cell technologies motivates exploration of next-generation photovoltaic (PV) absorber materials. Of particular scientific interest are compounds like CuSbSe$_2$, which do…
We present a comprehensive study of the electronic, magnetic, and optical properties of CuGa$_{1-x}$Fe$_x$S$_2$, as a promising candidate for intermediate-band (IB) solar cells. We use hybrid exchange-correlation functional within the…
Beyond-diffraction-limit optical absorption spectroscopy provides profound information on the graded band structures of composition-spread and stacked two-dimensional materials, in which direct/indirect bandgap, interlayer coupling,…
The photo-induced desorption and oxidation of CO on Ru(0001) is simulated using ab initio molecular dynamics with electronic friction that accounts for the non-equilibrated excited electrons and phonons. Different (O,CO) coverages are…
The rutile TiO$_2$ (110) surface reduced by the bridging oxygen vacancy, bridging hydroxyl group or Ti interstitial atom has been investigated by calculating their electronic structures using the density functional theory plus U method. It…
A first-principles study has been performed to evaluate the electronic and optical properties of wurtzite Zn1-xCdxO up to x=0.25. We have employed the Perdew-Burke-Ernzerhof (PBE) form of generalized gradient approximation within the…
Surface adsorption, which is often coupled with surface dissolution, is generally unpredictable on alloys due to the complicated alloying and dissolution effects. Herein, we introduce the electronic gradient and cohesive properties of…
The ideal band gap for a photovoltaic active layer for the solar spectrum is around 1.3 eV. However oxides with such values are rare. One of the most studied oxides to date as a photovoltaic active layer is the cuprous oxide Cu2O. Its band…