Related papers: Defects and oxidation resilience in $InSe$
A first-principles study of the structural and electronic properies of carbon impurities in CuIn$_{1-x}$Ga$_x$Se$_{2}$ is presented. Carbon is present in organic molecules in the precursor solutions used in nonvacuum growth methods, making…
Intrinsic defects govern carrier trapping and recombination in two-dimensional semiconductors, yet the microscopic origin of defect-dependent capture dynamics remains unclear. Here, we compute carrier capture coefficients of vacancy…
Layered molecular materials and especially MoS2 are already accepted as promising candidates for nanoelectronics. In contrast to the bulk material, the observed electron mobility in single-layer MoS2 is unexpectedly low. Here we reveal the…
The Cu2ZnSn(S, Se)4 (CZTSSe) emerging inorganic solar cell is highly promising for accelerating the large-scale and low-cost applications of thin-film photovoltaics. It possesses distinct advantages such as abundant and non-toxic…
Due to their technological importance, point defects in silicon are among the best studied physical systems. The experimental examination of point defects buried in bulk is difficult and evidence for the various defects usually indirect.…
We studied the influence of defect states on the laser excitation process in silicon using time-dependent density functional theory. We assumed two types of point defects: interstitial oxygen and silicon vacancies. We found that the…
The conventional understanding has always been that noble gases are chemically inert and do not affect materials properties. This belief has led to their use as a standard reference in various experimental applications through noble gas…
Calculations within density functional theory on the basis of the local density approximation are carried out to study the properties of intrinsic point defects in aluminum antimonide. Special care is taken to address finite-size effects,…
Silicon suboxide is currently considered as a unique candidate for lithium ion batteries anode materials due to its considerable capacity. However, no adequate information exist about the role of oxygen content on its performance. To this…
Two-dimensional (2D) indium selenide (InSe) is a layered semiconductor with high electron mobility and a tunable band gap ranging from 1.25 eV in the bulk to 2.8 eV in the monolayer limit. These properties make these materials strong…
We present a self-interaction-corrected (SIC) density-functional-theory (DFT) approach for the description of systems with an unpaired electron or hole such as spin 1/2 defect-centers in solids or radicals. Our functional is…
The synthesis of materials with well-controlled composition and structure improves our understanding of their intrinsic electrical transport properties. Recent developments in atomically controlled growth have been shown to be crucial in…
Deep defects in silicon carbide (SiC) possess atom-like electronic, spin and optical properties, making them ideal for quantum-computing and -sensing applications. In these applications, deep defects are often placed within fabricated…
A failure of chips in a huge amount of modern electronic devices is connected as a rule with the undesirable capturing of charge (electrons and holes) by traps in a thin insulating film of silicon oxide in transistors. It leads to a…
Ultra-pure materials are highly valued as model systems for the study of intrinsic physics. Frequently, however, the crystal growth of such pristine samples requires significant optimization. PtSn$_4$ is a rare example of a material that…
Owing to fully occupied orbitals, noble gases are considered to be chemically inert and to have limited effect on materials properties under standard conditions. However, using first-principles calculations, we demonstrate herein that the…
In this paper, the completed investigation of a possible superconducting phase in monolayer indium selenide is determined using first-principles calculations for both the hole and electron doping systems. The hole-doped dependence of the…
In this paper, we studied the structural and electronic properties of MoSe$_2$ monolayer in its pure and doped forms, using the density functional theory (DFT), and the calculations were performed using Quantum Espresso (QE) software…
Two-dimensional (2D) materials have emerged as promising platforms for quantum technologies and optoelectronics, with defects playing a crucial role in their properties. We present a comprehensive density functional theory study of silicon…
Pd(111) has recently been shown to exhibit a propensity to form a sub-nanometer thin surface oxide film already well before a full monolayer coverage of adsorbed O atoms is reached on the surface. Aiming at an atomic-scale understanding of…