Role of defects and impurities in doping of GaN

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 gives direct insight into defect concentrations and impurity solubility with respect to growth parameters (temperature, chemical potentials) and into the mechanisms limiting the doping levels in GaN. We show how compensation and passivation by native defects or impurities, solubility issues, and incorporation of dopants on other sites influence the acceptor doping levels.Comment: 8 pages, 3 figures, to appear in "The Physics of Semiconductors

Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic

Monte Carlo (MC) simulations of lattice models are a widely used way to compute thermodynamic properties of substitutional alloys. A limitation to their more widespread use is the difficulty of driving a MC simulation in order to obtain the desired quantities. To address this problem, we have devised a variety of high-level algorithms that serve as an interface between the user and a traditional MC code. The user specifies the goals sought in a high-level form that our algorithms convert into elementary tasks to be performed by a standard MC code. For instance, our algorithms permit the determination of the free energy of an alloy phase over its entire region of stability within a specified accuracy, without requiring any user intervention during the calculations. Our algorithms also enable the direct determination of composition-temperature phase boundaries without requiring the calculation of the whole free energy surface of the alloy system

Theoretical evidence for efficient p-type doping of GaN using beryllium

Ab initio calculations predict that Be is a shallow acceptor in GaN. Its thermal ionization energy is 0.06 eV in wurtzite GaN; the level is valence resonant in the zincblende phase. Be incorporation is severely limited by the formation of Be_3N_2. We show however that co-incorporation with reactive species can enhance the solubility. H-assisted incorporation should lead to high doping levels in MOCVD growth after post-growth annealing at about 850 K. Be-O co-incorporation produces high Be and O concentrations at MBE growth temperatures.Comment: revised Feb 24 199

Dangling Bonds in Hexagonal Boron Nitride as Single-Photon Emitters.

Hexagonal boron nitride has been found to host color centers that exhibit single-photon emission, but the microscopic origin of these emitters is unknown. We propose boron dangling bonds as the likely source of the observed single-photon emission around 2 eV. An optical transition where an electron is excited from a doubly occupied boron dangling bond to a localized B p_{z} state gives rise to a zero-phonon line of 2.06 eV and emission with a Huang-Rhys factor of 2.3. This transition is linearly polarized with the absorptive and emissive dipole aligned. Because of the energetic position of the states within the band gap, indirect excitation through the conduction band will occur for sufficiently large excitation energies, leading to the misalignment of the absorptive and emissive dipoles seen in experiment. Our calculations predict a singlet ground state and the existence of a metastable triplet state, in agreement with experiment

Limitations of In2O3 as a transparent conducting oxide

This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Appl. Phys. Lett. 115, 082105 (2019); doi: 10.1063/1.5109569 and may be found at https://aip.scitation.org/doi/full/10.1063/1.5109569.Sn-doped In2O3 or ITO is the most widely used transparent conducting oxide. We use first-principles calculations to investigate the limitations to its transparency due to free-carrier absorption mediated by phonons or charged defects. We find that the main contribution to the phonon-assisted indirect absorption is due to emission (as opposed to absorption) of phonons, which explains why the process is relatively insensitive to temperature. The wavelength dependence of this indirect absorption process can be described by a power law. Indirect absorption mediated by charged defects or impurities is also unavoidable since doping is required to obtain conductivity. At high carrier concentrations, screening by the free carriers becomes important. We find that charged-impurity-assisted absorption becomes larger than phonon-assisted absorption for impurity concentrations above 1020 cm–3. The differences in the photon-energy dependence of the two processes can be explained by band structure effects

First-principles study of ternary fcc solution phases from special quasirandom structures

In the present work, ternary Special Quasirandom Structures (SQSs) for a fcc solid solution phase are generated at different compositions, $x_A=x_B=x_C=\tfrac{1}{3}$ and $x_A=\tfrac{1}{2}$, $x_B=x_C=\tfrac{1}{4}$, whose correlation functions are satisfactorily close to those of a random fcc solution. The generated SQSs are used to calculate the mixing enthalpy of the fcc phase in the Ca-Sr-Yb system. It is observed that first-principles calculations of all the binary and ternary SQSs in the Ca-Sr-Yb system exhibit very small local relaxation. It is concluded that the fcc ternary SQSs can provide valuable information about the mixing behavior of the fcc ternary solid solution phase. The SQSs presented in this work can be widely used to study the behavior of ternary fcc solid solutions.Comment: 20 pages, 7 figure

Measurement and Control of Single Nitrogen-Vacancy Center Spins above 600 K

We study the spin and orbital dynamics of single nitrogen-vacancy (NV) centers in diamond between room temperature and 700 K. We find that the ability to optically address and coherently control single spins above room temperature is limited by nonradiative processes that quench the NV center's fluorescence-based spin readout between 550 and 700 K. Combined with electronic structure calculations, our measurements indicate that the energy difference between the 3E and 1A1 electronic states is approximately 0.8 eV. We also demonstrate that the inhomogeneous spin lifetime (T2*) is temperature independent up to at least 625 K, suggesting that single NV centers could be applied as nanoscale thermometers over a broad temperature range.Comment: 8 pages, 5 figures, and 14 pages of supplemental material with additional figures. Title change and minor revisions from previous version. DMT and DJC contributed equally to this wor