Related papers: Lead monoxide $\alpha$-PbO: electronic properties …
We introduce a self-passivation of single lead (Pb) and oxygen (O) vacancies in the \alpha-PbO compound through formation of a Pb-O vacancy pair. The preferential mechanism for pair formation involves initial development of the single Pb…
The first principles calculations (GGA) have been applied to study the crystallographic defects in $\alpha$-PbO in order to understand an origin of $n$- and $p$-type conductivity in otherwise undoped $\alpha$-PbO. It was found that…
We have investigated the effects of number of layers on the structural, vibrational, electronic and optical properties of $\alpha$-PbO using first principles calculations. Our theoretical calculations have shown that four Raman active modes…
The defect stability in a prototypical perovskite oxide superlattice consisting of SrTiO$_3$ and PbTiO$_3$ (STO/PTO) is determined using first principles density functional theory calculations. Specifically, the oxygen vacancy formation…
The dielectric breakdown at metal-oxide interfaces is a critical electronic device failure mechanism. Electronic tunneling through dielectric layers is a well-accepted explanation for this phenomenon. Theoretical band alignment studies,…
LiBO$_{2}$ is an electronic insulator and a promising surface coating for stabilizing high-voltage cathodes in lithium-ion batteries. Despite its potential, the functional mechanisms of this coating remain unclear, particularly the…
The monoclinic (m-LBO) and tetragonal (t-LBO) polymorphs of LiBO2 have significant potential for applications such as solid electrolytes and electrode coatings of lithium-ion batteries. While comparative experimental studies of electron and…
Semiconducting oxides possess a variety of intriguing electronic, optical, and magnetic properties, and native defects play a crucial role in these systems. In this study, we study the influence of native defects on these properties of…
Owing to the increasing popularity of lead-based hybrid perovskites for photovoltaic (PV) applications, it is crucial to understand their defect physics and its influence on their optoelectronic properties. In this work, we simulate various…
We characterized the formation of vacancies at a surface slab model and contrasted the results with the bulk of lead-halide perovskites using cubic and tetragonal CsPbI$_3$ as representative structures. The defect-free CsI-terminated (100)…
The excited holes occupying the valence band tail states in amorphous oxide semiconductors are found to induce formation of meta-stable O$_2^{2-}$ peroxide defects. The valence band tail states are at least partly characterized by the O-O…
Layered LiMnO$_2$ and Li$_2$MnO$_3$ are of great interest for lithium-ion battery cathodes because of their high theoretical capacities. The practical application of these materials is, however, limited due to poor electrochemical…
Hybrid functional calculations reveal the Zn-O divacancy in ZnO, consisting of adjacent Zn and O vacancies, as an electrically active defect exhibiting charge states ranging from $2+$ to $2-$ within the band gap. Notably, the divacancy…
Defects usually play an important role in tuning and modifying various properties of semiconducting or insulating materials. Therefore we study the impact of point and line defects on the electronic structure and optical properties of MoS2…
The band structure, optical and defects properties of Ba_{2}TeO are systematically investigated using density functional theory with a view to understanding its potential as an optoelectronic or trans- parent conducting material. Ba_{2}TeO…
Based on DFT calculations, we present the basic electronic structure of CuPb9(PO4)6O (Cu-doped lead apatite, LK-99), in two scenarios: (1) where the structure is constrained to the P3 symmetry and (2) where no symmetry is imposed. At the…
The electronic structure evolution of deficient halide perovskites with a general formula $(A,A')_{1+x}M_{1-x}X_{3-x}$ was investigated using the density functional theory. The focus is placed on characterization of changes in the band gap,…
The formation and electronic properties of nitrogen-related defect complexes in $\beta-Ga_2O_3$ are investigated using first-principles calculations. Starting from the energetically favorable $N_{i9}-N_{OI}$ configuration, nitrogen atoms…
The optoelectronic properties induced by oxygen vacancy defects in MgO(111) monolayers have been studied using hybrid level of DFT method. HSE calculations shows significant reduction in electronic band gap of MgO monolayer as a result of…
In complex electronic materials, coupling between electrons and the atomic lattice gives rise to remarkable phenomena, including colossal magnetoresistance and metal-insulator transitions. Charge-ordered phases are a prototypical…