相关论文: Defects and oxidation resilience in $InSe$

We design and investigate the physical properties of new indium compounds AInX$_{3}$ (A = alkali metals, X = F or Cl). We find nine new In based materials in their ground state and are thermodynamically stable but are not reported in ICSD…

N-type doping in Si by shallow impurities, such as P, As and Sb, exhibits an intrinsic limit due to the Fermi-level pinning via defect complexes at high doping concentrations. Here we demonstrate that doping Si with the chalcogen Te by…

Oxygen, invariably present in a normal working environment, is a fundamental cause of the degradation of phosphorene. Using first-principles calculations, we show that for each oxygen atom adsorbed onto phosphorene there is an energy…

In this study, we report the mechanical properties and fracture mechanism of pre-cracked and defected InSe nanosheet samples using molecular dynamics (MD) simulations. We noticed that the failure of pre-cracked and defected InSe nanosheet…

We apply high resolution scanning tunneling microscopy to study intrinsic defect states of bulk FeSe. Four types of intrinsic defects including the type I dumbbell, type II dumbbell, top-layer Se vacancy and inner-layer Se-site defect are…

We report scanning tunneling microscopy studies of the local structural and electronic properties of the iron selenide superconductor K0.73Fe1.67Se2 with TC = 32K. On the atomically resolved FeSe surface, we observe well-defined…

Using ab initio density functional total energy and molecular dynamics simulations, we study the effects of various forms of nitrogen post deposition anneal (PDA) on the electric properties of hafnia in the context of its application as a…

In this paper we constructed integrable defects in complex sine-Gordon theory. Soliton and particle interactions with the defect are analysed. Defects are used to dress Dirichlet boundaries to create a wider class of integrable boundary…

Recently, intriguing physical properties have been unraveled in anisotropic semiconductors, in which the in-plane electronic band structure anisotropy often originates from the low crystallographic symmetry. The atomic chain is the ultimate…

Point defect species and concentrations in metastable Fe-C alloys are determined using density functional theory and a constrained free-energy functional. Carbon interstitials dominate unless iron vacancies are in significant excess,…

In the present study, the structural, electronic, optical and thermoelectric properties of two isostructural chalcogenide materials, NaInS2 and NaInSe2 with hexagonal symmetry (R-3m) have been studied using the first principles method. A…

Stability of oxygen point defects in Ruddlesden-Popper oxides (La$_{1-x}$Sr$_{x}$)$_{2}$MO$_{4{\pm}{\delta}}$ (M = Co, Ni, Cu) is studied with density functional theory calculations to determine their stable sites, charge states, and…

We report an ab initio study of the semiconducting Mg2X (with X = Si, Ge) compounds and in particular we analyze the formation energy of the different point defects with the aim to understand the intrinsic doping mechanisms. We find that…

Two-dimensional (2D) materials tend to have the preferably formation of vacancies at the outer surface. Here, contrary to the normal notion, we reveal a type of vacancy that thermodynamically initiates from the interior part of the 2D…

Few-layer InSe draws tremendous research interests owing to the superior electronic and optical properties. It exhibits high carrier mobility up to more than 1000 cm2/Vs at room temperature. The strongly layer-tunable band gap spans a large…

First-principles density functional simulations were employed to investigate the geometries, electrical properties, and hyperfine structures of various beryllium-doped diamond configurations, including interstitial (Be$_i$), substitutional…

The two-dimensional (2D) semiconductor indium selenide (InSe) has attracted significant interest due its unique electronic band structure, high electron mobility and wide tunability of its band gap energy achieved by varying the layer…

While 2D materials have enormous potential for future device technologies, many challenges must be overcome before they can be deployed at an industrial scale. One of these challenges is identifying the right semiconductor/insulator…

For highly efficient ultrathin solar cells, layered indium selenide (InSe), a van der Waals solid, has shown a great promise. In this paper, we study the coherent dynamics of charge carriers generation in {\gamma}-InSe single crystals. We…

The self-interaction corrected density-functional calculations are performed for Re impurities and their pairs in silicon. Rhenium ions form in the host crystal not very tight pairs, with impurities separated by one Si atom or by a distance…