First-principles study on doping and phase stability of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>HfO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>

Lee, Choong‐Ki; Cho, Eunae; Lee, Hyo-Sug; Hwang, Cheol Seong; Han, Seungwu

doi:10.1103/physrevb.78.012102

Cited by 252 publications

(168 citation statements)

References 25 publications

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“…The formation energies of defects shown in figure 1 in the neutral charge state (q = 0) are summarized in table 3.2, along with other properties that will be discussed later. I 4 -A is the most stable configuration of tetra-interstitial clusters found in our simulations [33]. The most stable configuration found for the Si tri-interstitial cluster is not shown in figure 1 as its symmetry is not compatible with W or X PL centers, but it agrees with the most stable I 3 configuration found in previous studies [33,29].…”

Section: Defect Formation Energy and Donor Levelsupporting

confidence: 80%

“…I 4 -A is the most stable configuration of tetra-interstitial clusters found in our simulations [33]. The most stable configuration found for the Si tri-interstitial cluster is not shown in figure 1 as its symmetry is not compatible with W or X PL centers, but it agrees with the most stable I 3 configuration found in previous studies [33,29]. The formation energies of I 3 defects shown in figure. 1 relative to the most stable configuration are 1.49 eV for the I 3 -I, 0.95 eV for the I 3 -X, 0.7 eV for the I 3 -V, and 0.34 eV for the I 3 -C. We have also found that the I 3 -I has higher formation energy than the I 3 -V [16], and in fact I 3 -I was not obtained from our CMD simulations.…”

Section: Defect Formation Energy and Donor Levelsupporting

confidence: 79%

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Insights on the atomistic origin of X and W photoluminescence lines inc-Si fromab initiosimulations

Santos¹,

Aboy²,

López³

et al. 2016

J. Phys. D: Appl. Phys.

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Abstract.We have used atomistic simulations to identify and characterize interstitial defect cluster configurations candidates to W and X photoluminescence centers in crystalline Si. The configurational landscape of small self-interstitial defect clusters has been explored through nanosecond annealing and implantation recoil simulations using classical molecular dynamics. Among the large collection of defect configurations obtained, we have selected those defects with the trigonal symmetry of the W center, and the tetrahedral and tetragonal symmetry of the X center. These defect configurations have been characterized using ab initio simulations in terms of their donor levels, their local vibrational modes, the defect induced modifications of the electronic band structure, and the transition amplitudes at band edges. We have found that the so called I 3 -V is the most likely candidate for W PL center. It has a donor level and local vibrational modes in better agreement with experiments, a lower formation energy, and stronger transition amplitudes than the so called I 3 -I, which was previously proposed as W center. With respect to defect candidates to X PL center, our calculations have shown that none of analyzed defect candidates match all of the experimental characteristics of the X center. Although the Arai tetra-interstitial configuration previously proposed as X center cannot be excluded, the other defect candidates to X center found, I 3 -C and I 3 -X, cannot either being discarded.

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Section: Defect Formation Energy and Donor Levelsupporting

confidence: 80%

Section: Defect Formation Energy and Donor Levelsupporting

confidence: 79%

Insights on the atomistic origin of X and W photoluminescence lines inc-Si fromab initiosimulations

Santos¹,

Aboy²,

López³

et al. 2016

J. Phys. D: Appl. Phys.

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“…The structures with partial atomic occupation are excluded because of the difficulty in computational modeling. In addition to the structures that are stable at ambient conditions, we consider structures that are characterized under high-temperature or high-pressure conditions, provided that they are theoretically stable at zero temperature and pressure conditions, because the metastable structures can exist at ambient conditions through doping 11 or in nanocrystalline states. 12 The atomic positions and lattice parameters are then relaxed, and the theoretical equilibrium structures are obtained.…”

Section: Methodsmentioning

confidence: 99%

Novel high-κ dielectrics for next-generation electronic devices screened by automated ab initio calculations

et al. 2015

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As the scale of transistors and capacitors in electronics is reduced to less than a few nanometers, leakage currents pose a serious problem to the device's reliability. To overcome this dilemma, high-κ materials that exhibit a larger permittivity and band gap are introduced as gate dielectrics to enhance both the capacitance and block leakage simultaneously. Currently, HfO 2 is widely used as a high-κ dielectric; however, a higher-κ material remains desired for further enhancement. To find new high-κ materials, we conduct a high-throughput ab initio calculation for band gap and permittivity. The accurate and efficient calculation is enabled by newly developed automation codes that fully automate a series of delicate methods in a highly optimized manner. We can, thus, calculate 41800 structures of binary and ternary oxides from the Inorganic Crystal Structure Database and obtain a total property map. We confirm that the inverse correlation relationship between the band gap and permittivity is roughly valid for most oxides. However, new candidate materials exhibit interesting properties, such as large permittivity, despite their large band gaps. Analyzing these materials, we discuss the origin of large κ values and suggest design rules to find new high-κ materials that have not yet been discovered.

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“…Similar to other EC studies involving the transition metals Cu 27-29 and Ag 30 , it was suggested that the observed sites, in particular near-S sites, could be related not only to Fe interacting with single vacancies but also to vacancy clusters, such as divacancies 31 , where the TM prefers to sit between the two vacancies (bondcentered sites). Furthermore, ab initio calculations have recently confirmed the stability of fourfold vacancy clusters based on hexavacancy rings 32,33 . It was theoretically predicted that interstitial Cu atoms can be trapped inside such vacancy clusters and their positions seem to be close to a displaced bond-centered site in an undisturbed crystal 34,35 .…”

Section: Introductionmentioning

confidence: 99%

Influence of n+ and p+ doping on the lattice sites of implanted Fe in Si

Silva

Wahl

Correia

et al. 2013

Journal of Applied Physics

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We report on the lattice location of implanted 59 Fe in n + -and p + -type Si by means of emission channeling. We found clear evidence that the preferred lattice location of Fe changes with the doping of the material. While in n + -type Si Fe prefers displaced bond-centered (BC) sites for annealing temperatures up to 600 • C, changing to ideal substitutional sites above 700 • C, in p + -type Si Fe prefers to be in displaced tetrahedral interstitial positions after all annealing steps. The dominant lattice sites of Fe in n + -type Si therefore seem to be well characterized for all annealing temperatures by the incorporation of Fe into vacancy-related complexes, either into single vacancies which leads to Fe on ideal substitutional sites, or multiple vacancies, which leads to its incorporation near BC sites. In contrast, in p + -type Si the major fraction of Fe is clearly interstitial (near-T or ideal T) for all annealing temperatures. The formation and possible lattice sites of Fe in FeB pairs in p + -Si are discussed. We also address the relevance of our findings for the understanding of the gettering effects caused by radiation damage or P-diffusion, the latter involving n + -doped regions.

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First-principles study on doping and phase stability ofHfO2

Cited by 252 publications

References 25 publications

Insights on the atomistic origin of X and W photoluminescence lines inc-Si fromab initiosimulations

Insights on the atomistic origin of X and W photoluminescence lines inc-Si fromab initiosimulations

Novel high-κ dielectrics for next-generation electronic devices screened by automated ab initio calculations

Influence of n+ and p+ doping on the lattice sites of implanted Fe in Si

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