Native defects and Pr impurities in orthorhombic CaTiO3 by first-principles calculations

2011 ◽  
Vol 406 (13) ◽  
pp. 2697-2702 ◽  
Author(s):  
Ailing Zhu ◽  
Jianchuan Wang ◽  
Dongdong Zhao ◽  
Yong Du
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Native Defects

Effect of native defects and Co doping on ferromagnetism in HfO2: First-principles calculations

2010 ◽  
Vol 32 (7) ◽  
pp. 1298-1302 ◽  
Author(s):  
Chong Han ◽  
Shi-Shen Yan ◽  
Xue-Ling Lin ◽  
Shu-Jun Hu ◽  
Ming-Wen Zhao ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Native Defects ◽  
Co Doping

Fundamental Interactions of Fe in Silicon: First-Principles Theory

2007 ◽  
Vol 131-133 ◽  
pp. 233-240 ◽  
Author(s):  
Stefan K. Estreicher ◽  
Mahdi Sanati ◽  
N. Gonzalez Szwacki
Keyword(s):  
First Principles ◽  
Activation Energies ◽  
Spin States ◽  
Hydrogen Passivation ◽  
First Principles Calculations ◽  
Native Defects ◽  
Fundamental Interactions ◽  
Recombination Centers

Interstitial iron and iron-acceptor pairs are well studied but undesirable defects in Si as they are strong recombination centers which resist hydrogen passivation. Thermal anneals often result in the precipitation of Fe. Relatively little information is available about the interactions between Fe and native defects or common impurities in Si. We present the results of first-principles calculations of Fe interactions with native defects (vacancy, self-interstitial) and common impurities such as C, O, H, or Fe. The goal is to understand the fundamental chemistry of Fe in Si, identify and characterize the type of complexes that occur. We predict the configurations, charge and spin states, binding and activation energies, and estimate the position of gap levels. The possibility of passivation is discussed.

Deep levels in cesium lead bromide from native defects and hydrogen

2021 ◽  
Vol 9 (12) ◽  
pp. 7491-7495
Author(s):  
Michael W. Swift ◽  
John L. Lyons
Keyword(s):  
First Principles ◽  
Radiative Recombination ◽  
Deep Levels ◽  
First Principles Calculations ◽  
Native Defects ◽  
Deep Defect ◽  
Lead Bromide ◽  
Defect Levels

First-principles calculations of CsPbBr3 find that bromine and hydrogen interstitials exhibit deep defect levels which may lead to non-radiative recombination.

Role Of Hydrogen And Hydrogen Complexes In Doping Of Gan

1996 ◽  
Vol 423 ◽  
Author(s):  
Jörg Neugebauer ◽  
Chris G. Van de wallei
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
State Of The Art ◽  
Growth Conditions ◽  
Fundamental Difference ◽  
First Principles Calculations ◽  
Native Defects ◽  
In Doping ◽  
And Migration

AbstractWe have calculated electronic structure, energetics and migration for hydrogen and hydrogen complexes in GaN employing state-of-the-art first-principles calculations. Using these results in combination with previous detailed investigations about native defects we have calculated the concentration of hydrogen and dopants for different growth conditions. Our results reveal a fundamental difference in the behavior of hydrogen in p-type and n-type material. In particular, we explain why hydrogen has little effect on donor impurities and why H concentrations are low in n-type GaN. We discuss why hydrogen is beneficial for acceptor incorporation in GaN, and identify the limitations of this process.

Optoelectronic properties and color chemistry of native point defects in Al:ZnO transparent conductive oxide

2015 ◽  
Vol 3 (32) ◽  
pp. 8419-8424 ◽  
Author(s):  
Alessandra Catellani ◽  
Alice Ruini ◽  
Arrigo Calzolari
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Transparent Conductive Oxide ◽  
Optoelectronic Properties ◽  
First Principles Calculations ◽  
Native Defects ◽  
Native Point Defects ◽  
Conductive Oxide

The effects of native defects (e.g. VO, VZn, H) on the TCO properties and color of an Al:ZnO (AZO) material are investigated using first principles calculations.

Theory of Point Defects and Complexes in GaN

1995 ◽  
Vol 395 ◽  
Author(s):  
Jörg Neugebauer ◽  
Chris G. Van de Walle
Keyword(s):  
First Principles ◽  
State Of The Art ◽  
Growth Parameters ◽  
Free Carrier ◽  
First Principles Calculations ◽  
Acceptor Doping ◽  
Native Defects ◽  
Chemical Potentials ◽  
Insight Into

ABSTRACTWe have studied the electronic and energetic properties of native defects, impurities and complexes in GaN applying state-of-the-art first-principles 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. The role of hydrogen in enhancing the p-type doping is explained in detail. We also discuss the mechanisms responsible for the experimentally observed limitation of the free-carrier concentration in p-type GaN.

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