Ab initio study of the distribution of point defects at grain boundaries in crystalline silicon

Lazebnykh, V. Yu.; Mysovsky, A. S.

doi:10.1134/s0021364013150125

Cited by 3 publications

(1 citation statement)

References 16 publications

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“…γ SurfI and γ SurfII are the surface energies of the two free surfaces in the supercell, namely, (111) and (115) surfaces. It is known that empirical potentials yield correct GB structures, but tend to overestimate interface energies [21][22][23]. In order to elucidate this deficit, interface energies have been calculated for a set of different GBs and subsequently related to ab initio density functional theory (DFT) results which have been previously obtained [24].…”

Section: (B)-4(d)mentioning

confidence: 99%

Complex Nanotwin Substructure of an AsymmetricΣ9Tilt Grain Boundary in a Silicon Polycrystal

et al. 2015

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Grain boundaries in materials have substantial influences on device properties, for instance on mechanical stability or electronic minority carrier lifetime in multicrystalline silicon solar cells. This applies especially to asymmetric, less ordered or faceted interface portions. Here, we present the complex atomic interface structure of an asymmetric Σ9 tilt grain boundary in silicon, observed by high resolution scanning transmission electron microscopy (HR-STEM) and explained by atomistic modeling and computer simulation. Structural optimization of interface models for the asymmetric Σ9 and related symmetrical Σ9 and Σ3 tilt grain boundaries, by means of molecular-statics simulations with empirical silicon potentials in combination with first-principles calculations, results in a faceted asymmetric interface structure, whose grain-boundary energy is so low that it is likely to exist. The simulated local atomic structures match the observed HR-STEM images very well.

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Section: (B)-4(d)mentioning

confidence: 99%

Complex Nanotwin Substructure of an AsymmetricΣ9Tilt Grain Boundary in a Silicon Polycrystal

et al. 2015

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Interstitial iron impurities at grain boundaries in silicon: A first-principles study

et al. 2015

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Iron impurities have a negative effect on the efficiency of silicon-based solar cells because they act as trapping centers for charge carriers. Various processing techniques have been applied to improve the efficiency by passivating the Fe contaminants. For instance, internal gettering exploits the attractive interaction between interfaces and the diffusing Fe atoms. Therefore, it is interesting and important to develop a fundamental understanding of mechanisms for this interaction. In this work, we employ density functional theory to study the electronic structure and the segregation behavior of impurity atoms at grain boundaries (GBs). The investigated set of symmetrical tilt or twist GBs in Si provides a variety of interface orientations and structures at the atomic scale. Our results suggest that segregation of interstitial Fe occurs only at specific sites at some of these GBs, e.g., the Sigma 3 (112) GBs and Sigma 3 (110) GBs. However, there seems to be no obvious relation between the computed segregation energies and the local coordination and electronic structure at the segregation sites. Hence, the thermodynamics of interstitial Fe at GBs in Si is determined by rather subtle features of structure and bonding

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Comparison of Spectra of Grain Boundaries Spontaneously Formed in Cu-Ag and Cu-In Systems

et al. 2020

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Ab initio study of the distribution of point defects at grain boundaries in crystalline silicon

Cited by 3 publications

References 16 publications

Complex Nanotwin Substructure of an AsymmetricΣ9Tilt Grain Boundary in a Silicon Polycrystal

Complex Nanotwin Substructure of an AsymmetricΣ9Tilt Grain Boundary in a Silicon Polycrystal

Interstitial iron impurities at grain boundaries in silicon: A first-principles study

Comparison of Spectra of Grain Boundaries Spontaneously Formed in Cu-Ag and Cu-In Systems

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