Related papers: Unveiling the dopant segregation effect at hematit…
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…
Perovskite solar cells have reached power conversion efficiencies that rival those of established silicon photovoltaics. Nanotextures in perovskite solar cells scatter the incident light, thereby improving optical absorption. In addition,…
This study presents a detailed quantum chemical investigation of the electronic and excited-state properties of syn- and anti-isomers of the borane cluster B18H22 and their sulfur-doped derivatives. Using the PB86/def2-SVP level of theory…
Metal heteroatoms dispersed in nitrogen-doped graphene display promising catalytic activity for fuel cell reactions such as the hydrogen evolution reaction (HER). Here we explore the effects of dopant concentration on the synergistic…
Donor states in Si nanodevices can be strongly modified by nearby insulating barriers and metallic gates. We report here experimental results indicating a strong reduction in the charging energy of isolated As dopants in Si FinFETs relative…
We investigate the effect of a non-magnetic donor impurity located at the surface of the SnTe topological crystalline insulator. In particular, the changes on the surface states due to a Sb impurity atom are analyzed by means of ab initio…
Surface structure affects the growth, shape and properties of nanoparticles. In wet chemical syntheses, metal additives and surfactants are used to modify surfaces and guide nanocrystal growth. To understand this process, it is critical to…
The study of the non-linear response of matter to high electric fields has recently encompassed harmonic generation in solids at near-infrared (NIR) driving wavelengths. Interest has been driven by the prospect of ultrafast signal…
We demonstrate single layer graphene/n-Si Schottky junction solar cells that under AM1.5 illumination exhibit a power conversion efficiency (PCE) of 8.6%. This performance, achieved by doping the graphene with…
Metastable defects can decisively influence the diode factor and thus the efficiency of a solar cell. The diode factor is also influenced by the doping level and the recombination mechanisms in the solar cell. Here we quantify how the…
Atomic-scale fabrication is an outstanding challenge and overarching goal for the nanoscience community. The practical implementation of moving and fixing atoms to a structure is non-trivial considering that one must spatially address the…
We investigate the atomic and electronic structures of cyclooctatetraene (COT) molecules on graphene and analyze their dependence on external gate voltage using first-principles calculations. The external gate voltage is simulated by adding…
Surface doping of ZnO allows for tailoring the surface chemistry of the material while preserving the superb electronic structure of the bulk. Apart from obvious changes in adsorption energies and activation energies for catalysis, surface…
Like single perovskites, halide double perovskites (HDP) have truly emerged as efficient optoelectronic materials since they display superior stability and are free of toxicity. However, challenges still exist due to either wide and…
We study theoretically the electronic entropy and specific heat in diffusive superconductor-normal metal-superconductor (SNS) Josephson junctions. In particular, we consider the influence of non-idealities occurring in an actual experiment,…
In this work, we analyze how the use of companding techniques, together with digital predistortion (DPD), can be leveraged to improve system efficiency and performance in simultaneous wireless information and power transfer (SWIPT) systems…
The interlayer gallery between two adjacent sheets of van der Waals materials is expected to modify properties of atoms and molecules confined at the atomic interfaces. Here, we directly image individual hydrogen atom intercalated between…
A correlated inhomogeneous mean-field approach is proposed in order to study a tight-binding model of the manganite heterostructures (LaMnO3)2n/(SrMnO3)n with average hole doping x = 1/3. Phase diagrams, spectral and optical properties of…
In this paper we consider the effects of resonance and electron scattering on the escape of Lyman alpha photons during cosmological hydrogen recombination. We pay particular attention to the influence of atomic recoil, Doppler boosting and…
Nitrogen doping in graphene has important implications in graphene-based devices and catalysts. We have performed the density functional theory calculations to study the electronic structures of N-doped graphene with vacancies and…