相关论文: The role of nitrogen related defects in high-k die…
Cubic hafnia (HfO$_2$) is of great interest for a number of applications in electronics because of its high dielectric constant. However, common defects in such applications degrade the properties of hafina. We have investigated the…
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…
In this work, the effects of the duration of the post deposition annealing (PDA) in nitric oxide (NO) on the properties of SiO2/4H-SiC interfaces in n-channel lateral MOSFETs are investigated, with a special focus on the modifications of…
Magnetic antiperovskites, holding chiral noncollinear antiferromagnetic ordering, have shown remarkable properties that cover from negative thermal expansion to anomalous Hall effect. Nevertheless, details on the electronic structure…
We study the formation energies of native point defects in GaN through density-functional theory. In our first-principles scheme, the band edges are positioned in accord with hybrid density functional calculations, thus yielding a band-gap…
Although zinc oxide is a promising material for the fabrication of short wavelength optoelectronic devices, p-type doping is a step that remains challenging for the realization of diodes. Out of equilibrium methods such as ion implantation…
Creation of defect with predetermined optical, chemical and other characteristics is a powerful tool to enhance the functionalities of materials. Herewith, we utilize density functional theory to understand the microscopic mechanisms of…
The influence of nitrogen incorporation on the energy distribution of interface states in the (100)Si/HfO2 system and their passivation by hydrogen have been studied. The results are compared to those of nominally N-free samples. The…
In this paper, SiO2 layers deposited on 4H-SiC and subjected to different post deposition annealing (PDA) in NO and N2O were studied to identify the key factors influencing the channel mobility and threshold voltage stability in 4H-SiC…
Oxygen vacancies are often essential for stabilizing the orthorhombic ferroelectric phase in HfO$_2$, with cationic doping widely employed to introduce such defects. In contrast, systematic studies on anionic doping to induce…
Scaling wide-band-gap semiconductors to the ultrathin limit offers a transformative pathway for power electronics, with gallium nitride (GaN) representing a cornerstone material in this class. However, the operational resilience and…
Doping problems in GaN and in AlGaN alloys are addressed on the basis of state-of-the-art first-principles calculations. For n-type doping we find that nitrogen vacancies are too high in energy to be incorporated during growth, but silicon…
HfO$_2$-based ferroelectrics have emerged as promising materials for advanced nanoelectronics, with their robust polarization and silicon compatibility making them ideal for high-density, non-volatile memory applications. Oxygen vacancies,…
We present a study of the charge state conversion of single nitrogen-vacancy (NV) defects hosted in nanodiamonds (NDs). We first show that the proportion of negatively-charged NV$^{-}$ defects, with respect to its neutral counterpart…
We use a combination of conventional density functional theory (DFT) and post-DFT methods, including the local density approximation plus Hubbard $U$ (LDA+$U$), PBE0, and self-consistent $GW$ to study the electronic properties of…
Two-dimensional alloys of carbon and nitrogen represent an urgent interest due to prospective applications in nanomechanical and optoelectronic devices. Stability of these chemical structures must be understood as a function of their…
Using hybrid density functional theory combined with a semiempirical van der Waals dispersion correction, we have investigated the structural and electronic properties of vacancies and self-interstitials in defective few-layer phosphorene.…
Two occupied native defect bands are detected in pure HfO2, with one located in the middle of the band gap and the other slightly above the valence band maximum. The investigation on the electronic structures of hafnium aluminate thin films…
Study of nanoscale hafnia-zirconia physical properties is the key topic in fundamental and applied science. However, charge transport mechanisms and magnetic properties of hafnia-zirconia nanoparticles are very poorly studied both…
Accurate high-energy electron diffraction measurements of structure factors of NiO have been carried out to investigate how strong correlations in the Ni 3d shell affect electron charge density in the interior area of nickel ions and…