Related papers: Electronic and Optical Properties of Functionalize…
Preparation of solid solutions represents an effective means to improve the photocatalytic properties of semiconductor-based materials. Nevertheless, the effects of site-occupancy disorder on the mixing stability and electronic properties…
The goal of the present study is to explore how the size and functionalization of graphene quantum dots (GQDs) affect their sensing capabilities. Specifically, we investigated the adsorption of SO$_2$, SOF$_2$, SO$_2$F$_2$, and SF$_6$ on…
The electronic and optical properties of graphene monoxide, a new type of semiconductor materials, are first theoretically studied based on density functional theory. Electronic calculations show that the band gap is 0.952 eV which indicate…
Topological insulator films are promising materials for optoelectronics due to a strong optical absorption and a thickness dependent band gap of the topological surface states. They are superior candidates for photodetector applications in…
Extreme lattice-mismatched III-V nitrides, such as Bi-incorporated GaN, have been realized experimentally thanks to recent advances in epitaxial growth and characterization techniques. However, theoretical insights into defect-related…
The electronic and magnetic properties of varying width, oxygen-functionalized armchair graphene nanoribbons (AGNRs) are investigated using first-principles density functional theory (DFT). Our study shows that O-passivation results in a…
We present an ab initio study of the structural and electronic properties of styrene molecules adsorbed on the dimerized Si(100) surface at different coverages, ranging from the single-molecule to the full monolayer. The adsorption…
Sn-containing Si and Ge alloys belong to an emerging family of semiconductors with the potential to impact group IV semiconductor devices. Indeed, the ability to independently engineer both lattice parameter and band gap holds the premise…
The direct integration of GaN with Si can boost great potential for low-cost, large-scale, and high-power device applications. However, it is still challengeable to directly grow GaN on Si without using thick strain relief buffer layers due…
The influence of solubilizing substitutional groups on the electronic and optical properties of functionalized pentacene molecules and crystals have been investigated. Density functional theory is used to calculate the electronic and…
The adsorption profiles and electronic structures of Pt$_n$ (n = 1--4) clusters on stoichiometric, reduced and reconstructed rutile TiO$_2$(110) surfaces were systematically studied using on site d-d Coulomb interaction corrected hybrid…
Graphene nanomeshes (GNMs) are novel materials that recently raised a lot of interest. They are fabricated by forming a lattice of pores in graphene. Depending on the pore size and pore lattice constant, GNMs can be either semimetallic or…
Density functional theory (DFT) and many body perturbation theory at the G$_0$W$_0$ level are employed to study the electronic properties of polythiophene (PT) adsorbed on graphene surface. Analysis of charge density difference shows the…
Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopical…
We present a density-functional theory study addressing the on-surface adsorption of oxygen at the Pd(11N) (N =3,5,7) vicinal surfaces, which exhibit (111) steps and (100) terraces of increasing width. We find the binding to be…
In this work we use density functional theory (DFT) to investigate the influence of semi-local exchange and correlation effects on the electronic and optical properties of zinc oxide. We find that the inclusion of such effects using the…
Spectroscopic magnetization induced optical Second Harmonic Generation (MSHG) measurements from a clean Ni(110) surface reveal strong resonance effects near 2.7 eV that can be attributed to the presence of an empty surface state. The good…
The optical properties of focused ion beam-engraved perfectly aligned and spatially controlled multi-quantum-well InGaN-GaN nanopillars were investigated. Crystalline MQW nanopillars with a diameter of 30 to 95 nm and high aspect ratios…
Few-layer GaSe is one of the latest additions to the family of 2D semiconducting crystals whose properties under strain are still relatively unexplored. Here, we study rippled nanosheets that exhibit a periodic compressive and tensile…
This study combines surface-sensitive photoemission experiments with density functional theory (DFT) to give a microscopic description of H adsorption-induced modifications of the ZnO(10${\overline{1}}$0) surface electronic structure. We…