相关论文: First-principles study of carbon impurities in CuI…

Various forms of carbon based complexes in GaN are studied with first-principles calculations employing Heyd-Scuseria-Ernzerhof hybrid functional within the framework of density functional theory. We consider carbon complexes made of the…

This work presents an in-depth investigation of the properties of complexes composed of hydrogen, silicon or oxygen with carbon, which are major unintentional impurities in undoped GaN. This manuscript is a complement to our previous work…

We present a first-principles computational study of cation-Se $\Sigma$3 (112) grain boundaries in CuGaSe$_2$. We discuss the structure of these grain boundaries, as well as the effect of native defects and Na impurities on their electronic…

Copper is a detrimental impurity in silicon with high diffusivity and a high tendency to precipitate. Interaction between Cu and other defects is essential for understanding the nature of Cu precipitation in silicon. Despite extensive…

The influence of oxygen and carbon impurities on the concentrations of defects in silicon for detector uses, in complex fields of radiation, characteristic to high energy physics experiments, is investigated in the frame of the quantitative…

We have performed a first-principles study of the p- and n-type conductivity in CuIn$_{1-x}$Ga$_x$Se$_{2}$ due to native point defects, based on the HSE06 hybrid functional. Band alignment shows that the band gap becomes larger with $x$ due…

We study the electronic and structural properties of substitutional impurities of graphenelike nanoporous materials C$_2$N, $tg$-, and $hg$-C$_3$N$_4$ by means of density functional theory calculations. We consider four types of impurities;…

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…

A numerical method for calculation of the electronic structure of transition metal impurities in semiconductors based on the Green function technique is developed. The electronic structure of 3d impurity is calculated within the LDA+U…

The influence of oxygen and carbon impurities on the concentrations of defects in silicon for detector uses, in complex fields of radiation (proton cosmic field at low orbits around the Earth, at Large Hadron Collider and at the next…

We investigate the nitrogen substitutional impurity in semiconducting zigzag and metallic armchair single-wall carbon nanotubes using ab initio density functional theory. At low concentrations (less than 1 atomic %), the defect state in a…

Electronic structure calculations within screened-exchange hybrid density functional theory show that Cu(In,Ga) antisites in both CuInSe2 and CuGaSe2 are localized hole traps, which can be attributed to the experimentally observed N2 level.…

Understanding radiation-induced defect formation in carbon materials is crucial for nuclear technology and for the manufacturing of nanostructures with desired properties. Using first principles molecular dynamics, we perform a systematic…

Reducing the thickness of Cu(In,Ga)Se2 solar cells is a key objective in order to reduce production cost and to improve sustainability. The major challenge for sub-micron Cu(In,Ga)Se2 cells is the recombination at the backside. In standard…

The formation of hydrogen-like muonium (Mu) has been studied as a function of implantation energy in intrinsic Si, thin films of condensed van der Waals gases (N2, Ne, Ar, Xe), fused and crystalline quartz and sapphire. By varying the…

The Cu-deficient CuxInSe2 (x larger than 0.3) phase can be stabilized as a thin film. A uniform Cu-deficient composition with a chalcopyrite structure was obtained by the precision engineering of a two-step synthesis process involving…

Local electronic effects in the vicinity of an impurity provide pivotal insight into the origin of unconventional superconductivity, especially when the materials are located on the edge of magnetic instability. In high-temperature cuprate…

Carbon Capture and Storage (CCS) is a recently discussed new technology, aimed at allowing an ongoing use of fossil fuels while preventing the produced CO2 to be released to the atmosphere. CSS can be modeled with two components (water and…

We investigate the accuracy of first-principles many-body theories at the nanoscale by comparing the low energy excitations of the carbon fullerenes C_20, C_24, C_50, C_60, C_70, and C_80 with experiment. Properties are calculated via the…

Hydrogen embrittlement remains a critical challenge in structural and electronic applications of copper (Cu) but its mechanism is still not fully understood. In this study, we combine density functional theory (DFT) and bond-order potential…