Related papers: Four-electron Negative-U Vacancy Defects in Antimo…
Antimony Selenide (Sb$_2$Se$_3$) is an attractive candidate of photovoltaics with not yet satisfying efficiency. Beside defects, polaron formation originated from lattice distortion was proposed to account for trapping free carriers, and…
Antimony sulfide (Sb2S3) and selenide (Sb2Se3) are emerging earth-abundant absorbers for photovoltaic applications. Solar cell performance depends strongly on charge carrier transport properties but these remain poorly understood in Sb2X3.…
We investigate thermodynamic and electronic properties of group IV (C, Si, Ge, Sn) and group VI (O, S, Se, Te) impurities as well as P and H in aluminum antimonide (AlSb) using first-principles calculations. To this end, we compute the…
This review aims at providing a retrospective, as well as a description of the state-of-the-art and future prospects regarding the theoretical and experimental characterisation of negative-U defects in semiconductors. This is done by…
Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…
The coupling of light to electrical charge carriers in semiconductors is the foundation of many technological applications. Attosecond transient absorption spectroscopy measures simultaneously how excited electrons and the vacancies they…
There has been considerable interest in chalcogenide alloys with high concentrations of native vacancies that lead to properties desirable for thermoelectric and phase-change materials. Recently, vacancy ordering has been identified as the…
The negatively charged silicon vacancy ($\mathrm{V_{Si}^-}$) in silicon carbide is a well-studied point defect for quantum applications. At the same time, a closer inspection of ensemble photoluminescence and electron paramagnetic resonance…
Using the density functional tight binding method (DFTB) and the GFN1-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian, we have investigated the structural, electronic and magnetic properties of vacancy…
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…
Shifting the Fermi energy in solids by doping, defect formation or gating generally results in changes in the charge density distribution, which reflect the ability of the bonding pattern in solids to adjust to such external perturbations.…
Defects play an important role in determining the type of carriers as well as on tuning the physical properties of layered materials. In this study, we have demonstrated that by varying the growth kinetics one can control the defects and…
The two-dimensional semiconductor phosphorene has attracted extensive research interests for potential applications in optoelectronics, spintronics, catalysis, sensors, and energy conversion. To harness phosphorene's potential requires a…
The isolated substitutional gold impurity in bulk silicon is studied in detail using electronic structure calculations based on density-functional theory. The defect system is found to be a non-spin-polarized negative-U centre, thus…
The stable charge states of vacancies in the solar cell absorber material Cu2ZnSnS4 are investigated using Kohn-Sham (KS) defect-induced single particle levels analysis by concerning the screened Coulomb hybrid functional. We found out that…
Point defects in the binary group-IV monochalcogenide monolayers of SnS, SnSe, GeS, GeSe are investigated using density-functional-theory calculations. Several stable configurations are found for oxygen defects, however we give evidence…
We predict a new type of the negative-$U$ Anderson impurity formed in a triple quantum dot. The two dots of the system behave as a negative-$U$ impurity preferring zero or double electron occupancy rather than single occupancy, and the…
Using first-principles method within the framework of the density functional theory, we study the influence of native point defect on the structural and electronic properties of Bi$_2$Se$_3$. Se vacancy in Bi$_2$Se$_3$ is a double donor,…
Antimony sulfide (Sb2S3) is a promising candidate as an absorber layer for single-junction solar cells and the top subcell in tandem solar cells. However, the power conversion efficiency of Sb2S3-based solar cells has remained stagnant over…
NaSbS2 is a semiconductor that was recently shown to have remarkable efficacy as a solar absorber indicating efficient charge collection even in defected material. We report first principles calculations of properties that show (1) an…