Related papers: Tuning the workfunction of ZnO through surface dop…
Based on a self-consistent $t$-matrix approximation, we explore the influence of magnetic and nonmagnetic doping on the surface electronic states and conductivity of topological insulators. We show that warping parameter has a crucial…
In this work, we present a systematic DFT investigation of the interaction between B-doped graphene and four selected metals: Mg and Zn, relevant for next-generation metal-ion batteries, and Cu and Pt, important for single-atom catalysis.…
Motivated by the ongoing interest in nitrides as materials for spintronics applications we have studied effects of doping with magnetic transition-metal elements (T=Cr,Mn,Fe,Co and Ni) on the electronic properties of semiconducting scandium…
Polarization-induced renormalization of the frontier energy levels of interacting molecules and surfaces can cause significant shifts in the excitation and transport behavior of electrons. This phenomenon is crucial in determining the…
The present work reports synthesis, as well as a detailed and careful characterization of structural, magnetic, and dielectric properties of differently tempered undoped and doped CaCu3Ti4O12 (CCTO) ceramics. For this purpose, neutron and…
Using first-principles density functional theory calculations, we investigated the effect of charge doping in a LaNiO$_3$/SrTiO$_3$ superlattice. The detailed analysis based on two different simulation methods for doping clearly shows that…
The problem of detecting the ability of some metal oxides as photocatalysts is receiving considerable attention in the world. The studied zinc oxide is considered as one of the most utilized semiconductors, due to its direct band gap of…
Layered tin monoxide (SnO) offers an exciting two-dimensional (2D) semiconducting system with great technological potential for next-generation electronics and photocatalytic applications. Using a combination of first-principles simulations…
Tin monoxide (SnO) is a p-type oxide semiconductor whose electronic properties can be widely modified via atomic-scale engineering. Using density functional theory, we investigate the electronic and magnetic properties of transition-metal…
Nanotechnology has already made indelible dents in the fields of communication, computation, electronics, photonics, gas sensors, diagnostic technologies, catalysis, drug delivery systems and imaging. In particular, ZnO nanostructures have…
We performed density functional theory calculations on heterostructures of single layers of hexagonal BN and MoS$_2$ to assess the effect of doping in the BN sheet and of interstitial Na atoms on the electronic properties of the adjacent…
Ultra-wide bandgap and the absence of shallow dopants are the major challenges in realizing diamond based electronics. However, the surface functionalization offers an excellent alternative to tune electronic structure of diamonds. Herein,…
The percentage of substitutional doping of magnetic atoms (Mn) in group-IV-based dilute magnetic semiconductors (DMS) can be increased by co-doping with another conventional electronic dopant (e-dopant) [Zhu et al., Phys. Rev. Lett. 100,…
Engineered $Na_{0.75}CoO_2$ is considered a prime candidate to achieve high-efficiency thermoelectric systems to regenerate electricity from waste heat. In this work, three elements with outmost electronic configurations, (1) an open d…
In light of recent advancements in energy technology, there is an urgent need for lead-free barium titanate (BTO) -based materials that exhibit remarkable ferroelectric and photoelectric properties. Notwithstanding the considerable…
In this work, we investigate the electrical conductivity of carbon nanotubes (CNTs), with a particular focus on the effects of doping. Using a first-principles approach, we study the electronic structure, phonon dispersion, and…
Cross sectional scanning tunneling microscopy (XSTM) and density functional theory have been used to characterize the structure of GaSb digitally doped with Mn. The Mn dopants are found in both isolated substitutional form as well as in…
The design of catalysts with desired chemical and thermal properties is viewed as a grand challenge for scientists and engineers. For operation at high temperatures, stability against structural transformations is a key requirement.…
In this work, we study the effect of doping the Rutile-type dioxide SnO2 material by the non-metal Sulfur (S) atoms on the electronic properties. In fact, we have used the ab-initio method applied on the basis of the Density Functional…
The dissociation of hydrogen molecules on the \gamma-U(100) surface is systematically studied with the density functional theory method. Through potential energy surface calculations, we find that hydrogen molecules can dissociate without…