Dual nature of acceptors in GaN and ZnO: The curious case of the shallow MgGa deep state

被引:102
作者
Lany, Stephan [1 ]
Zunger, Alex [1 ]
机构
[1] Natl Renewable Energy Lab, Golden, CO 80401 USA
关键词
beryllium; deep levels; density functional theory; doping profiles; effective mass; gallium compounds; ground states; III-V semiconductors; II-VI semiconductors; impurity states; lithium; magnesium; semiconductor doping; wide band gap semiconductors; zinc; zinc compounds; GROUP-I ELEMENTS; IMPURITIES;
D O I
10.1063/1.3383236
中图分类号
O59 [应用物理学];
学科分类号
摘要
Employing a Koopmans corrected density functional method, we find that the metal-site acceptors Mg, Be, and Zn in GaN and Li in ZnO bind holes in deep levels that are largely localized at single anion ligand atoms. In addition to this deep ground state (DGS), we observe an effective-masslike delocalized state that can exist as a short lived shallow transient state (STS). The Mg dopant in GaN represents the unique case where the ionization energy of the localized deep level exceeds only slightly that of the shallow effective-mass acceptor, which explains why Mg works so exceptionally well as an acceptor dopant.
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共 26 条
[1]   P-TYPE CONDUCTION IN MG-DOPED GAN TREATED WITH LOW-ENERGY ELECTRON-BEAM IRRADIATION (LEEBI) [J].
AMANO, H ;
KITO, M ;
HIRAMATSU, K ;
AKASAKI, I .
JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS & EXPRESS LETTERS, 1989, 28 (12) :L2112-L2114
[2]   A hybrid density functional study of lithium in ZnO: Stability, ionization levels, and diffusion [J].
Carvalho, A. ;
Alkauskas, A. ;
Pasquarello, Alfredo ;
Tagantsev, A. K. ;
Setter, N. .
PHYSICAL REVIEW B, 2009, 80 (19)
[3]   Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals [J].
Clark, S. J. ;
Robertson, J. ;
Lany, S. ;
Zunger, A. .
PHYSICAL REVIEW B, 2010, 81 (11)
[4]   Predicting d0 magnetism: Self-interaction correction scheme [J].
Droghetti, A. ;
Pemmaraju, C. D. ;
Sanvito, S. .
PHYSICAL REVIEW B, 2008, 78 (14)
[5]   Impurity-bound small polarons in ZnO: Hybrid density functional calculations [J].
Du, Mao-Hua ;
Zhang, S. B. .
PHYSICAL REVIEW B, 2009, 80 (11)
[6]   Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study [J].
Dudarev, SL ;
Botton, GA ;
Savrasov, SY ;
Humphreys, CJ ;
Sutton, AP .
PHYSICAL REVIEW B, 1998, 57 (03) :1505-1509
[7]   Optical and magnetic resonance studies of Mg-doped GaN homoepitaxial layers grown by molecular beam epitaxy [J].
Glaser, E. R. ;
Murthy, M. ;
Freitas, J. A., Jr. ;
Storm, D. F. ;
Zhou, L. ;
Smith, D. J. .
PHYSICA B-CONDENSED MATTER, 2007, 401 :327-330
[8]   Magnetic resonance studies of Mg-doped GaN epitaxial layers grown by organometallic chemical vapor deposition [J].
Glaser, ER ;
Carlos, WE ;
Braga, GCB ;
Freitas, JA ;
Moore, WJ ;
Shanabrook, BV ;
Henry, RL ;
Wickenden, AE ;
Koleske, DD ;
Obloh, H ;
Kozodoy, P ;
DenBaars, SP ;
Mishra, UK .
PHYSICAL REVIEW B, 2002, 65 (08) :1-10
[9]   Heavy doping effects in Mg-doped GaN [J].
Kozodoy, P ;
Xing, HL ;
DenBaars, SP ;
Mishra, UK ;
Saxler, A ;
Perrin, R ;
Elhamri, S ;
Mitchel, WC .
JOURNAL OF APPLIED PHYSICS, 2000, 87 (04) :1832-1835
[10]   From ultrasoft pseudopotentials to the projector augmented-wave method [J].
Kresse, G ;
Joubert, D .
PHYSICAL REVIEW B, 1999, 59 (03) :1758-1775