相关论文: Hybrid functional calculation of electrical activi…
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 study selected transition metal related point defects in silicon and silicon carbide semiconductors by a range separated hybrid density functional (HSE06). We find that HSE06 does not fulfill the generalized Koopmans' Theorem for every…
Transition metal impurities such as nickel, copper, and iron, in solid-state materials like silicon have a significant impact on the electrical performance of integrated circuits and solar cells. To study the impact of copper impurities…
Quantum technologies would benefit from the development of high performance quantum defects acting as single-photon emitters or spin-photon interface. Finding such a quantum defect in silicon is especially appealing in view of its favorable…
Semiconductors offer a promising platform for physical implementation of qubits, but their broad adoption is presently hindered by limited scalability and/or very low operating temperatures. Learning from the nitrogen-vacancy centers in…
Controlling the contamination of silicon materials by iron, especially dissolved interstitial iron (Fe$_{\mathrm{i}}$), is a longstanding problem with recent developments and several open issues. Among these we have the question whether…
Ab initio investigation of the two porous coordination polymers Cu[Cu(pdt)$ _{2} $] and Cu[Ni(pdt)$ _{2} $] has been performed. The dispersion laws and partial density of states was obtained with the PBE0 hybrid functional. The results…
We present first principle calculations of the structural and electronic properties of the CuS covellite material. Symmetry-lowering structural transition is well reproduced. However, the microscopic origin of the transition is unclear. The…
We employ a combination of pseudopotential and all-electron density functional calculations, to relate the structure of defects in supercells to the isomer shifts and quadrupole splittings observed in M\"ossbauer spectroscopy experiments.…
The influence of oxygen and carbon impurities on the concentrations of defects in silicon for detector uses, in complex fields of radiation (proton cosmic field at low orbits around the Earth, at Large Hadron Collider and at the next…
Defect engineering can improve the linked charge, spin, and lattice behavior of thermoelectric topological insulators. Using density functional theory with spin orbit coupling, we study structural, electronic, optical, thermoelectric,…
We present a systematic density functional theory study of the electronic structure of copper phthalocyanine (CuPc), using several different (semi)-local and hybrid functionals, and compare the results to experimental photoemission data. We…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
Defects in crystalline silicon consisting of a silicon self-interstitial atom and one, two, three, or four hydrogen atoms are studied within density-functional theory (DFT). We search for low-energy defects by starting from an ensemble of…
The stability and formation mechanism of the defects relevant to silicon and carbon vacancies at the 4H-SiC(000$\bar{1}$)/SiO$_2$ interface after wet oxidation are investigated by first-principles calculation based on the density functional…
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…
The structural and electronic properties of amorphous silicon ($a$-Si) are investigated by first-principles calculations based on the density-functional theory (DFT), focusing on the intrinsic structural defects. By simulated melting and…
In this contribution, the production of defects in radiation fields and their evolution toward equilibrium in silicon for detector uses has been modelled. In the quantitative model developed, the generation rate of primary defects is…
Defects in silicon carbide are of intense and increasing interest for quantum-based applications due to this material's properties and technological maturity. We calculate the multi-particle symmetry adapted wave functions of the negatively…
We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using…