Related papers: Local Electronic Structure Changes in Polycrystall…
We compute the electronic structure of two-dimensional (2D) materials decorated with self-assembled organic monolayers using density functional theory. We find that 2D materials are strongly impacted by near-field electrostatic effects…
The electronic band structure of Na$_{2}$KSb was studied by a combination of low-energy photoemission spectroscopy and density functional theory (DFT) calculations. The optical and photoemission quantum efficiency (QE) spectra, along with…
Enhanced visible light photocatalytic activity of transition metal-doped ceria (CeO2) nanomaterials have experimentally been demonstrated, whereas there are very few reports mentioning the mechanism of this behavior. Here we use…
We observe significant effects of structural distortion on electronic and optical properties of CdGa_2X_4 (X = S, Se, Te) defect chalcopyrite. The calculation is carried out within Density functional theory based tight binding linear muffin…
Angle resolved photoemission spectroscopy is used to observe changes in the electronic structure of bulk-doped topological insulator Cu$_x$Bi$_2$Se$_3$ as additional copper atoms are deposited onto the cleaved crystal surface. Carrier…
The effect of plasma irradiation is studied systematically on a 4H polytype (002) oriented ${\rm CdI_2}$ stoichiometric film having compressive residual stress. Plasma irradiation was found to change the orientation to (110) of the film at…
Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…
The effect of pressure on the structural evolution, enhancement of photoluminescence intensity and optical band gap of a vacancy ordered double halide perovskite Cs$_2$TeCl$_6$ is investigated systematically. We use synchrotron x-ray…
The optical emission efficiency of two dimensional layered transition metal dichalcogenides (TMDs) is one of the most important parameter that affects their optoelectronic performance. Optimization of growth parameters of chemical vapor…
Electrodes in sodium-ion batteries endure mechanical stress during production and application, which can damage these fragile coatings, causing performance inefficiencies and early failure. Binder material provides elasticity in electrode…
Ultrathin transition metal dichalcogenides (TMDCs) of Mo and W show great potential for digital electronics and optoelectronic applications. Whereas early studies were limited to mechanically exfoliated flakes, the large-area synthesis of…
This work presents methods of controlling the density of self-assembled CdTe quantum dots (QDs) grown by molecular beam epitaxy. Two approaches are discussed: increasing the deposition temperature of CdTe and the reduction of CdTe layer…
Benefiting from improved stability due to stronger interlayer van der Waals interactions, few-layer fullerene networks are experimentally more accessible compared to monolayer polymeric C$_{60}$. However, there is a lack of systematic…
An innovative image analysis technique is proposed to process real solar cell pictures, identify grains and grain boundaries in polycrystalline Silicon, and finally generate finite element meshes. Using a modified intrinsic cohesive zone…
Grain boundaries (GB) profoundly influence the electrical properties of polycrystalline ionic solids. Yet, precise control of their transport characteristics has remained elusive, thereby limiting the performance of solid-state…
Laser surface remelting can be used to manipulate the microstructure of cast material. Here, we present a detailed analysis of the microstructure of Fe$_2$VAl following laser surface remelting. Within the melt pool, elongated grains grow…
In this paper we use ab initio density functional theory (DFT) to calculate the electronic properties of C_50Cl_10. In comparison with the unstable C_50 which has a small t_lu(LUMO) - h_u(HOMO) energy gap and a high total free energy…
Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including…
Design, epitaxial growth, and resonant spectroscopy of CdSe Quantum Dots (QDs) embedded in an innovative (Zn,Cd)Se barrier are presented. The (Zn,Cd)Se barrier enables shifting of QDs energy emission down to 1.87 eV, that is below the…
Photocatalysis, a promising solution for environmental challenges, relies on the generation and utilization of photogenerated charge carriers within photocatalysts. However, recombination of these carriers often limits efficiency.…