相关论文: Oxygen defects in phosphorene

In this series of three papers we present results from a combined experimental and theoretical effort to quantitatively describe capacitively coupled radio-frequency discharges in oxygen. The particle-in-cell Monte-Carlo model on which the…

Compressed hydrogen passes through a series of layered structures in which the layers can be viewed as distorted graphene sheets. The electronic structures of these layered structures can be understood by studying simple model systems- an…

Defects such as oxygen vacancy are widely considered to be critical for the performance of HfO2-based devices, and yet atomistic mechanisms underlying various exotic effects such as wake-up and fluid imprint remain elusive. Here, guided by…

We analyze the phenomenon of axion fragmentation when an axion field rolls over many oscillations of a periodic potential. This is particularly relevant for the case of relaxion, in which fragmentation provides the necessary energy…

Artificial monolayer black phosphorus, the so-called phosphorene has attracted global interest with its distinguished anisotropic optoelectronic and electronic properties. Here, we unraveled the shear-induced direct to indirect gap…

The electronic and optical properties of mono, di, tri, and tetravacancies in graphene are studied in comparison to each other, using density functional theory. In addition, oxidized monovacancies are considered for different oxygen…

Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a…

Two-dimensional and layered materials, such as graphene, have emerged in recent years for their potential use in several applications in technology, for example in electronics, bioelectronics, optoelectronics and related fields.…

We investigate the optical absorption and transmission of few-layer phosphorene in the framework of ab initio density functional simulations and many-body perturbation theory at the level of random phase approximation. In bilayer…

Oxygen is widely used to tune the performance of chalcogenide phase-change materials in the usage of phase-Change random access memory (PCRAM) which is considered as the most promising next-generation non-volatile memory. However, the…

A model for impedance of a PEM fuel cell cathode catalyst layer under simultaneous application of potential and oxygen concentration perturbations is developed and solved. The resulting expression demonstrates dramatic lowering of the layer…

The monolayer of black phosphorous, or phosphorene, has recently emerged as a new 2D semiconductor with intriguing highly anisotropic transport properties. Existing calculations of its intrinsic phonon-limited electronic transport…

Density functional theory (DFT) and DFT corrected for on-site Coulomb interactions (DFT+U) calculations are presented on Aluminium doping in bulk TiO$_2$ and the anatase (101) surface. Particular attention is paid to the mobility of oxygen…

We studied the influence of oxygen on the electronic trap states in a pentacene thin film. This was done by carrying out gated four-terminal measurements on thin-film transistors as a function of temperature and without ever exposing the…

A deep understanding of defects is essential for the optimisation of materials for solar energy conversion. This is particularly true for metal oxide photo(electro)catalysts, which typically feature high concentrations of charged point…

This paper reviews the emergence and progress of phosphorene FETs, all within about a year. In such a short time, back-gated FETs evolved into top-gated FETs, gate length was reduced to the sub-micron range, passivation by high-k…

Controlling energy flows in solids through switchable electron-lattice cooling can grant access to a range of interesting and potentially useful energy transport phenomena. Here we discuss a unique switchable electron-lattice cooling…

We report significant changes of optical conductivity in single layer graphene induced by mild oxygen plasma exposure, and explore the interplay between carrier doping, disorder, and many-body interactions from their signatures in the…

We apply the recently introduced aperiodic defect model (ADM) to a negatively charged monovacancy in a phosphorene monolayer. In contrast to conventional supercell approaches, the ADM treats a single defect embedded in the true…

Phosphorene is emerging as a promising 2D semiconducting material with a direct band gap and high carrier mobility. In this paper, we examine the role of the extrinsic point defects including surface adatoms in modifying the electronic…