Group-II acceptors in wurtzite AlN: A screened hybrid density functional study

Szabó, Áron; Ngyen Tien Son; Janzén, Erik; Gali, Adam
May 2010
Applied Physics Letters;5/10/2010, Vol. 96 Issue 19, p192110
Academic Journal
We systematically studied the group-II acceptors in wurtzite AlN by screened hybrid density functional calculations. We show that the shallowest isolated group-II substitutional defect is Mg, while codoping of Mg and O may yield even shallower acceptor level.


Related Articles

  • Possible efficient p-type doping of AlN using Be: An ab initio study. Wu, R. Q.; Shen, L.; Yang, M.; Sha, Z. D.; Cai, Y. Q.; Feng, Y. P.; Huang, Z. G.; Wu, Q. Y. // Applied Physics Letters;10/8/2007, Vol. 91 Issue 15, p152110 

    Spin density functional theory based ab initio study is carried out to investigate the feasibility of fabricating p-type AlN using Be as an efficient dopant. It is found that substitutional BeAl is an acceptor with an activation energy of 0.34 eV. To overcome the low solubility of direct...

  • Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery. Hummelshøj, J. S.; Blomqvist, J.; Datta, S.; Vegge, T.; Rossmeisl, J.; Thygesen, K. S.; Luntz, A. C.; Jacobsen, K. W.; Nørskov, J. K. // Journal of Chemical Physics;2/21/2010, Vol. 132 Issue 7, p071101 

    We discuss the electrochemical reactions at the oxygen electrode of an aprotic Li-air battery. Using density functional theory to estimate the free energy of intermediates during the discharge and charge of the battery, we introduce a reaction free energy diagram and identify possible origins of...

  • Role of negatively charged defects in the lattice contraction of Al–Si–N. Pignedoli, C. A.; Passerone, D.; Hug, H. J.; Pélisson-Schecker, A.; Patscheider, J. // Applied Physics Letters;2/15/2010, Vol. 96 Issue 7, p071908 

    Experiments reveal that incorporation of substitutional Si in wurtzite AlN up to 6 at. % results in a lattice contraction in the [0001] direction. The contraction is linear and, for higher silicon contents, the lattice parameters remain constant. We investigate the geometric and electronic...

  • Ab initio thermodynamic model to assess stability of heterostructure nanocrystals. Sadowski, T.; Ramprasad, R. // Applied Physics Letters;3/8/2010, Vol. 96 Issue 10, p101906 

    The tendency for homogenization of CdSe-CdTe heterostructure semiconductor nanocrystals (NCs) with an abrupt interface has been studied using a phenomenological model with parameters determined by ab initio density functional theory. Results indicate that wurtzite-based CdSe-CdTe heterostructure...

  • Structure and thermodynamic properties of BeO: Empirical corrections in the quasiharmonic approximation. Luo, Fen; Cheng, Yan; Cai, Ling-Cang; Chen, Xiang-Rong // Journal of Applied Physics;Jan2013, Vol. 113 Issue 3, p033517 

    The equilibrium lattice parameters, bulk modulus, and phase transition of BeO are investigated by using the density functional theory with the Perdew-Burke-Ernzerhof (PBE) and Perdew and Zunger (PZ) functionals. With two different exchange-correlation functionals, we predict the similar results...

  • Estudio de la Superred 1x1-(0001)GaN/RuN, Usando el Método Ondas Planas Aumentadas y Linealizadas con la Teoría del Funcional de la Densidad. López, César Ortega; Pérez, William López; Martínez, Jairo Arbey Rodríguez // Revista Colombiana de Física;2009, Vol. 41 Issue 1, p61 

    We report a study of the structural and electronic properties of short-period wurtzite 1x1-(0001)GaN/RuN superlattice using the Full-Potential Linearized Augmented Plane Waves within Density Functional Theory. We have found that the su-perlattice has a metallic behavior, thus this material is...

  • Erratum to: Isolation of Sporothrix schenckii From the Claws of Domestic Cats (Indoor and Outdoor) and in Captivity in São Paulo (Brazil). Borges, Tatiana; Rossi, Claudio; Fedullo, José; Taborda, Carlos; Larsson, Carlos // Mycopathologia;Oct2013, Vol. 176 Issue 3/4, p317 

    A correction to the article "Isolation of Sporothrix schenckii From the Claws of Domestic Cats (Indoor and Outdoor) and in Captivity in São Paulo (Brazil)" that was published in the August 15, 2013 issue is presented.

  • reproductive isolating mechanism:. Schlegel, Rolf H. J. // Encyclopedic Dictionary of Plant Breeding & Related Subjects;2003, p355 

    A definition of the term "reproductive isolating mechanism" is presented.

  • reproductive isolation:. Schlegel, Rolf H. J. // Encyclopedic Dictionary of Plant Breeding & Related Subjects;2003, p355 

    A definition of the term "reproductive isolation" is presented.


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics