Complexity of Small Silicon Self-Interstitial Defects

Richie, David A.; Kim, Jeongnim; Barr, Stephen A.; Hazzard, Kaden R. A.; Hennig, Richard G.; Wilkins, John W.

doi:10.1103/physrevlett.92.045501

Cited by 73 publications

(78 citation statements)

References 31 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…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: 80%

See 1 more Smart Citation

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.

View full text Add to dashboard Cite

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.

show abstract

Section: Defect Formation Energy and Donor Levelsupporting

confidence: 80%

“…For the X center, all defect candidates have been obtained from the annealing simulations. We have found the so called "compact tri-interstitial" [14,29,30,31,16], I 3 -C in the following, with tetrahedral symmetry.…”

Section: Configuration Selection Based On Symmetrymentioning

confidence: 99%

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.

View full text Add to dashboard Cite

show abstract

“…All the other configurations have a much higher energy or correspond to the diinterstitial surrounded by another interstitial. The MEP for the diffusion of the tri-interstitial from its ground state 3V tetra to a neighbor 3V tetra needs the crossing of a 0.45 eV barrier coherent with previous work (0.49eV [22]) [21], whereas this barrier is 2.59 eV for the diffusion from a 3V block configuration to a 3V block configuration. For this reason, during annealing all the 3V tetra configurations diffuse, whereas the 3V block does not.…”

Section: The Tri-interstitial Defectsupporting

confidence: 67%

Simulation of Single-Particle Displacement Damage in Silicon—Part III: First Principle Characterization of Defect Properties

Jay

Hémeryck

Richard

et al. 2018

IEEE Trans. Nucl. Sci.

View full text Add to dashboard Cite

-A first principles study of the defects generated by displacement cascades in silicon is performed. This work is particularly focused on two defect configurations; the di-vacancy and the triinterstitial, both identified in previous Molecular Dynamics (MD) and kinetic Activation Relaxation Technique (k-ART) simulations [1,2]. By combining structural, energy and migration properties evaluated within the framework of the standard Density Functional Theory (DFT) and electronic properties calculated within the G 0 W 0 approximation, a reconstruction of the corresponding thermallyactivated electrical signal generated by each defect is obtained. Their contribution to Dark Current (DC) and Dark Current Random Telegraph Signal (DC-RTS) measured in image sensors is then discussed.

show abstract

“…Problems within the range of semiquantitative understanding may include activation barriers of diffusion, interactions among point defects, and the properties of point defect clusters. 21 It also opens the possibility of studies of other systems where pure DFT methods have failed to reproduce the band structure, such as Ge and UO 2 , which the LDA and GGA predict to be metallic, but where the HSE functional accurately describes the gap. 22 Our results on defects are especially noteworthy as radiation damage and the resultant point defects play an important role in the properties of these technologically important materials.…”

mentioning

confidence: 99%

Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects

et al. 2006

Self Cite

View full text Add to dashboard Cite

Nearly quantitative agreement between density functional theory ͑DFT͒ and diffusion Monte Carlo ͑DMC͒ calculations is shown for the prediction of defect properties using the Heyd-Scuseria-Ernzerhof ͑HSE͒ screened-exchange hybrid functional. The HSE functional enables accurate computations on complex systems, such as defects, where traditional DFT may be inadequate and DMC calculation computationally unfeasible. The screened-exchange hybrid functional retains the benefits of earlier hybrid functionals in terms of treating strongly correlated insulators but unlike them it can be applied to metallic phases. This study concentrates on the DFT energetic predictions of point defects in silicon and on phase energy differences between the diamond and metallic ␤-tin phases. The prediction of energy landscapes from density functional theory ͑DFT͒ has often lacked the predictive power necessary to quantitatively anticipate experimental results such as phase diagrams and properties of point defects. This predictive capability is most needed when experiments are unable to measure desired properties directly, for example indirect probes of the existence and behavior of point defects has led to disagreements regarding the individual contributions of interstitial and vacancy defects to self-diffusion. 1,2 The first two generations of DFT functionals, the local density approximation ͑LDA͒ and the generalized gradient approximations ͑GGA͒, 3-5 yield structural properties in reasonable agreement with experiments, but the energetics of defects have been known to be poorly reproduced. For example, for both Si and Ge, two group-IV semiconductors, the LDA and GGA predict self-diffusion activation energies that are about 1.5 and 1 eV lower, respectively, than experimental measurements. 6 This is also true for the diffusion of dopants in these materials. 6 For nearly every case considered for these materials, the predicted activation energy is roughly 1 eV lower than that found by experiment. In addition, DFT with the GGA predicts the semiconductor Ge to be metallic. Without quantitative predictions of point defect properties, the modeling of larger-scale phenomena, such as dopant profiles in Si or microstructure in an irradiated material, will be inadequate.Higher computational accuracy can be achieved with the diffusion Monte Carlo ͑DMC͒ approach, although at a greater computational expense. DMC calculations have been performed on key structures, and past work 7 has shown that DMC calculations on interstitial defects in Si find formation energies that are significantly higher than those from DFT with the GGA and thus closer to experimental estimates. A computational method that combines the relative ease of DFT computations with the accuracy of DMC simulation is certainly needed in order to obtain quantitative predictive power of what would be very difficult experiments. In this vein, third-and fourth-generation density functionals have recently been developed but as yet remain untested in this energetic context. In this work two of t...

show abstract

Complexity of Small Silicon Self-Interstitial Defects

Cited by 73 publications

References 31 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

Simulation of Single-Particle Displacement Damage in Silicon—Part III: First Principle Characterization of Defect Properties

Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects

Contact Info

Product

Resources

About