Native point defect energies, densities, and electrostatic repulsion across (Mg,Zn)O alloys

2015 ◽  
Vol 212 (7) ◽  
pp. 1448-1454 ◽  
Author(s):  
G. M. Foster ◽  
J. Perkins ◽  
M. Myer ◽  
S. Mehra ◽  
J. M. Chauveau ◽  
...  
Keyword(s):  
Point Defect ◽  
Electrostatic Repulsion ◽  
Native Point Defect ◽  
Defect Energies

Native Point Defect Densities and Dark Line Defects in ZnSe

1995 ◽  
Vol 408 ◽  
Author(s):  
M. A. Berding ◽  
A. Sher ◽  
M. Van Schilfgaarde
Keyword(s):  
Free Energy ◽  
Point Defect ◽  
Defect Formation ◽  
Local Density ◽  
Full Potential ◽  
Nonradiative Recombination ◽  
Dark Line ◽  
Frenkel Defect ◽  
Native Point Defect ◽  
Defect Densities

AbstractNative point defect densities (including vacancies, antisites and interstitials) in ZnSe are calculated using a quasichemical formalism, including both vibrational and electronic contributions to the defect free energy. The electronic contribution to the defect formation free energy is calculated using the self-consistent first-principles full-potential linearized muffin-tin orbital (FP-LMTO) method and the local-density approximation (LDA). Gradient corrections are included so that absolute reference to zinc atoms in the vapor phase can be made. We find that the Frenkel defect formation energy is ∼0.3 eV lower at a stacking fault than in the bulk lattice. Nonradiative-recombination-induced Frenkel defect generation at stacking faults is proposed as a mechanism responsible for the limited device lifetimes.

Dopants in Hgcdte

1997 ◽  
Vol 487 ◽  
Author(s):  
M. A. Berding ◽  
A. Sher
Keyword(s):  
Ab Initio ◽  
Point Defect ◽  
Experimental Finding ◽  
Large Fraction ◽  
Fast Diffusion ◽  
Microscopic Mechanism ◽  
Group V ◽  
Native Point Defect ◽  
Group I ◽  
Bond Strengths

AbstractIn this paper we discuss our ab initio calculations of native point defect and impurity densities in HgCdTe. Our calculations have explained the experimental finding in general, and in particular have explained the in-active incorporation of the group VII elements under mercury-deficient conditions; have shown that the group I elements have a large fraction of interstitial incorporation, thereby explaining their fast diffusion; and have described a microscopic mechanism for the amphoteric behavior of the group V elements. We discuss the trends found among the compounds in terms of the underlying bond strengths to understand why the various elements behave the way they do.

Native Point Defect States in ZnO

2001 ◽  
Vol 18 (9) ◽  
pp. 1252-1253 ◽  
Author(s):  
Xu Peng-Shou ◽  
Sun Yu-Ming ◽  
Shi Chao-Shu ◽  
Xu Fa-Qiang ◽  
Pan Hai-Bin
Keyword(s):  
Point Defect ◽  
Defect States ◽  
Native Point Defect
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