相关论文: First-Principles Exploration of Defect-Pairs in Ga…
Erbium (Er) doped GaN has been studied extensively for optoelectronic applications, yet its defect physics is still not well understood. In this work, we report a first-principles hybrid density functional study of the 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…
We determine atomic and electronic structure, formation energy, stability and magnetic properties of native point defects, such as Gallium (Ga) and Nitrogen (N) vacancies in bulk and at non-polar (10$\overline{1}$0) surface of wurtzite…
Understanding radiation-induced defect formation in carbon materials is crucial for nuclear technology and for the manufacturing of nanostructures with desired properties. Using first principles molecular dynamics, we perform a systematic…
We report accurate energetics of defects introduced in GaN on doping with divalent metals, focussing on the technologically important case of Mg doping, using a model which takes into consideration both the effect of hole localisation and…
This work examines the carbon defects associated with recently reported and novel peaks of infrared (IR) absorption and Raman scattering appearing in GaN crystals at carbon ($^{12}C$) doping in the range of concentrations from $3.2*10^{17}$…
Several approaches have been used to investigate the impact of Nitrogen (N) on the electronic structure of GaAs$_{1-x}$N$_{x}$ alloys, however, there is no agreement between theory and experiments about the importance of the different N…
Rare-earth (RE) doped GaN is of interest for optoelectronics and spintronics and potentially for quantum applications. A fundamental understanding of the interaction between RE dopants and the semiconductor host is key to realizing 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…
We have elaborately studied the electronic structure of 555-777 divacancy (DV) defected armchair edged graphene nanoribbon (AGNR) and transport properties of AGNR based two-terminal device constructed with one defected electrode and one N…
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…
Present work investigates the structural, electronic and magnetic properties of wurtzite (0001) GaN nanowires (NWs) doped with Gd and point defects by employing the GGA+U approximation. We find that Ga vacancies (VGa) exhibit lower…
A density functional study is presented of the interstitial Zn$_i$, Ge$_i$, and N$_i$ in ZnGeN$_2$. Corrections to the band gap are included by means of the LDA+U method. The Zn and Ge interstitials are both found to strongly prefer the…
We employ \textit{ab initio} calculations to investigate energetics of point defects in metastable rocksalt cubic Ta-N and Mo-N. Our results reveal a strong tendency to off-stoichiometry, i.e. defected structures are predicted to be more…
Formation and excitation energies as well charge transition levels, are determined forthe substitutional nitrogen (Ns),the vacancy (V) and related point defects (NV, NVH, N2, N2V and V2) by screened non-local hybrid density functional…
In this paper, we present three amorphous GaN models obtained from the first principles simulation. We find that a chemically ordered continuous random network is the ideal structure for a-GaN. If we exclude the tail states, we predict a…
The semiconducting behaviour and optoelectronic response of gallium nitride is governed by point defect processes, which, despite many years of research, remain poorly understood. The key difficulty in the description of the dominant…
We have calculated formation energies and position of the defect levels for all native defects and for a variety of donor and acceptor impurities employing first-principles total-energy calculations. An analysis of the numerical results…
Defects in the lattice are of primal importance to tune graphene chemical, thermal and electronic properties. Electron-beam irradiation is an easy method to induce defects in graphene following pre-designed patterns, but no systematic study…
By combining classical molecular dynamics simulations and density functional theory total energy calculations, we study the possibility of doping graphene with B/N atoms using low-energy ion irradiation. Our simulations show that the…