Related papers: Native point defects and low $p$-doping efficiency…

This study investigates the ground-state energetics and thermodynamics of intrinsic point defects in zinc phosphide Zn$_3$P$_2$ using \emph{ab initio} density functional theory combined with an extensive potential energy landscape search.…

We report first-principles calculations that clarify the formation energies and charge transition levels of native point defects (Ga and O vacancies, interstitials, and a Ga vacancy-O vacancy pair) in corundum structured ${\alpha}$-Ga2O3.…

Ni-doped MoS$_2$ is a layered material with useful tribological, optoelectronic, and catalytic properties. Experiment and theory on doped MoS$_2$ has focused mostly on monolayers or finite particles: theoretical studies of bulk Ni-doped…

Semiconductors with wide band gap (3.0 eV), high dielectric constant (> 10), good thermal dissipation, and capable of $n$- and $p$-type doping are highly desirable for high-energy power electronic devices. Recent studies indicate that $\rm…

The gapped Dirac-like surface states of compensated magnetic topological insulator MnBi$_{2-x}$Sb$_x$Te$_4$ (MBST) are a promising host for exotic quantum phenomena such as the quantum anomalous Hall effect and axion insulating states.…

Using hybrid density functional theory, we investigated formation energies and transition energies of possible donor-like defects in GaInO3, with the aim of exploring the sources of the experimentally observed n-type conductivity in this…

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…

A series of calculations on MgB2 and related isoelectronic systems indicates that the layer of Mg(2+) ions lowers the non-bonding B "pi" (p_z) bands relative to the bonding "sigma" (sp_xp_y) bands compared to graphite, causing sigma --> pi…

Zinc phosphide (Zn3P2) has had a long history of scientific interest largely because of its potential for earth-abundant photovoltaics. To realize high-efficiency Zn3P2 solar cells, it is critical to understand and control point defects in…

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.…

A comparative study of pure, SiC, and C doped MgB2 wires has revealed that the SiC doping allowed C substitution and MgB2 formation to take place simultaneously at low temperatures. C substitution enhances Hc2, while the defects, small…

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…

The potential of Fe2TiSn full-Heusler compounds for thermoelectric applications has been suggested theoretically, but not yet grounded experimentally, due to the difficulty of obtaining reproducible, homogeneous, phase pure and defect free…

Using a combination of th local-density approximtion (LDA) and dynamicla mean-field theory (DMFT) calculations, we explore the correlated electronic structure of a member of the layered Iron oxychalcogenide Na_{2}Fe_{2}OSe_{2}. We find that…

We present a systematic study on the stability and the structural and electronic properties of mixed molybdenum-niobium disulphides. Using density functional theory we investigate bilateral doping with up to 25 % of MoS2 (NbS2) by Nb (Mo)…

We investigate the native point defects in the long-wavelength infrared (LWIR) detector material Hg$_{0.75}$Cd$_{0.25}$Te using a dielectric-dependent hybrid density functional combined with spin-orbit coupling. Characterizing these point…

We investigated the effect of SiC nano-particle doping on the crystal lattice structure, critical temperature T_c, critical current density J_c, and flux pinning in MgB_2 superconductor. A series of MgB_{2-x}(SiC)_{x/2} samples with x = 0…

Dopability in semiconductors plays a crucial role in device performance. Using the first-principles density-functional theory calculations, we investigate systematically the doping properties of layered MX2 (M= Mo, W; X=S, Te) by replacing…

Point-contact measurements on the carbon-substituted Mg(B$_{1-x}$C$_x$)$_2$ filament/powder samples directly reveal a retention of the two superconducting energy gaps in the whole doping range from $x = 0$ to $x \approx 0.1$. The large gap…

Li$_{4}$BN$_{3}$H$_{10}$ is of great interest for hydrogen storage and for lithium-ion battery solid electrolytes because of its high hydrogen content and high lithium-ion conductivity, respectively. The practical hydrogen storage…