Visualizing defect energetics

2021 ◽  
Author(s):  
Shashwat Anand ◽  
James P. Male ◽  
Chris Wolverton ◽  
G. Jeffrey Snyder
Keyword(s):  
Convex Hull ◽  
Point Defect ◽  
Defect Formation ◽  
Formation Enthalpy ◽  
Defect Type

Stability of any point defect type and the corresponding compound can be visualized within the same convex-hull framework. Defect formation enthalpy is determined using intercepts at the compositions of the pure elements involved in defect formation.

Energetics of point defect formation in Ni3Al

2002 ◽  
Vol 46 (1) ◽  
pp. 37-41 ◽  
Author(s):  
Hannes Schweiger ◽  
Olga Semenova ◽  
Walter Wolf ◽  
Wolfgang Püschl ◽  
Wolfgang Pfeiler ◽  
...  
Keyword(s):  
Point Defect ◽  
Defect Formation

Point defect formation near the epitaxial Ge(001) growth surface and the impact on phosphorus doping activation

2021 ◽  
Vol 130 (12) ◽  
pp. 125702
Author(s):  
Anurag Vohra ◽  
Geoffrey Pourtois ◽  
Roger Loo ◽  
Wilfried Vandervorst
Keyword(s):  
Point Defect ◽  
Defect Formation ◽  
Growth Surface ◽  
Phosphorus Doping ◽  
The Impact

scholarly journals On the ab initio calculation of vibrational formation entropy of point defect: the case of the silicon vacancy

2017 ◽  
Vol 8 ◽  
pp. 85505 ◽  
Author(s):  
Pia Seeberger ◽  
Julien Vidal
Keyword(s):  
Point Defect ◽  
First Principles ◽  
Defect Formation ◽  
Finite Size ◽  
Direct Calculation ◽  
Finite Size Effects ◽  
Numerical Errors ◽  
Silicon Vacancy ◽  
Size Dependent ◽  
Very High

Formation entropy of point defects is one of the last crucial elements required to fully describe the temperature dependence of point defect formation. However, while many attempts have been made to compute them for very complicated systems, very few works have been carried out such as to assess the different effects of finite size effects and precision on such quantity. Large discrepancies can be found in the literature for a system as primitive as the silicon vacancy. In this work, we have proposed a systematic study of formation entropy for silicon vacancy in its 3 stable charge states: neutral, +2 and –2 for supercells with size not below 432 atoms. Rationalization of the formation entropy is presented, highlighting importance of finite size error and the difficulty to compute such quantities due to high numerical requirement. It is proposed that the direct calculation of formation entropy of VSi using first principles methods will be plagued by very high computational workload (or large numerical errors) and finite size dependent results.

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.

Dynamics of point defect formation, clustering and pit initiation on the pyrite surface

2014 ◽  
Vol 127 ◽  
pp. 416-426 ◽  
Author(s):  
F.W. Herbert ◽  
A. Krishnamoorthy ◽  
W. Ma ◽  
K.J. Van Vliet ◽  
B. Yildiz
Keyword(s):  
Point Defect ◽  
Defect Formation ◽  
Pyrite Surface ◽  
Pit Initiation

Theory and Simulation of Dopant Diffusion in SiGe

2003 ◽  
Vol 765 ◽  
Author(s):  
Chun-Li Liu ◽  
Marius Orlowski ◽  
Aaron Thean ◽  
Alex Barr ◽  
Ted White ◽  
...  
Keyword(s):  
Volume Change ◽  
Defect Formation ◽  
Formation Enthalpy ◽  
Lattice Expansion ◽  
Strained Si ◽  
P Diffusion ◽  
Expansion Theory ◽  
The Difference ◽  
And Diffusion ◽  
Good Agreement

AbstractStrained Si-based technology has imposed a new challenge for understanding dopant implantation and diffusion in SiGe that is often used as the buffer layer for a strained Si cap layer. In this work, we describe our latest modeling effort investigating the difference in dopant implantation and diffusion between Si and SiGe. A lattice expansion theory was developed to account for the volume change due to Ge in Si and its effect on defect formation enthalpy. The theory predicts that As diffusion in SiGe is enhanced by a factor of ∼10, P diffusion by a factor of ∼2, and B diffusion is retarded by a factor of ∼6, when compared to bulk Si. These predictions are consistent with experiment. Dopant profiles for As, P, and B were simulated using process simulators FLOOPS and DIOS. The simulated profiles are in good agreement with experiment.

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