Semi‐Empirical Calculations of the Configuration and Electronic Structure of Lithium‐Related Defects in Silicon

Singh, Vijay A.; Weigel, C.; Corbett, J. W.

doi:10.1002/pssb.2221000219

Cited by 7 publications

(1 citation statement)

References 11 publications

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“…DeLeo et al compared the hydrogen-vacancy and alkali-metal-vacancy complexes in bulk Si using a selfconsistent-field scattered-wave Xα cluster method and found that Li atoms did not passivate intrinsic vacancy defects but instead provided an electron to negatively charge the vacancy [22]. Finally, Singh calculated the Li-related defects in crystalline Si using the extended Hückel theory method with and without the vacancy, but this semi-empirical method cannot relax the structure fully so the conclusion is not credible [23].…”

Section: Introductionmentioning

confidence: 99%

First principles study of lithium insertion in bulk silicon

Wan

Qianfan

Cui

et al. 2010

J. Phys.: Condens. Matter

187

181

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Si is an important anode material for the next generation of Li ion batteries. Here the energetics and dynamics of Li atoms in bulk Si have been studied at different Li concentrations on the basis of first principles calculations. It is found that Li prefers to occupy an interstitial site as a shallow donor rather than a substitutional site. The most stable position is the tetrahedral (T(d)) site. The diffusion of a Li atom in the Si lattice is through a T(d)-Hex-T(d) trajectory, where the Hex site is the hexagonal transition site with an energy barrier of 0.58 eV. We have also systematically studied the local structural transition of a Li(x)Si alloy with x varying from 0 to 0.25. At low doping concentration (x = 0-0.125), Li atoms prefer to be separated from each other, resulting in a homogeneous doping distribution. Starting from x = 0.125, Li atoms tend to form clusters induced by a lattice distortion with frequent breaking and reforming of Si-Si bonds. When x ≥ 0.1875, Li atoms will break some Si-Si bonds permanently, which results in dangling bonds. These dangling bonds create negatively charged zones, which is the main driving force for Li atom clustering at high doping concentration.

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Section: Introductionmentioning

confidence: 99%

First principles study of lithium insertion in bulk silicon

Wan

Qianfan

Cui

et al. 2010

J. Phys.: Condens. Matter

187

181

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Defects in semiconductor nanostructures

2008

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Impurities play a pivotal role in semiconductors. One part in a million of phosphorous in silicon alters the conductivity of the latter by several orders of magnitude. Indeed, the information age is possible only because of the unique role of shallow impurities in semiconductors. Although work in semiconductor nanostructures (SN) has been in progress for the past two decades, the role of impurities in them has been only sketchily studied. We outline theoretical approaches to the electronic structure of shallow impurities in SN and discuss their limitations. We find that shallow levels undergo a SHADES (SHAllow-DEep-Shallow) transition as the SN size is decreased. This occurs because of the combined effect of quantum confinement and reduced dielectric constant in SN. Level splitting is pronounced and this can perhaps be probed by ESR and ENDOR techniques. Finally, we suggest that a perusal of literature on (semiconductor) cluster calculations carried out 30 years ago would be useful.

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Phenomenology of solid solubilities and ion-implantation sites: An orbital-radii approach

Singh

Zunger

1982

Phys. Rev. B

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The crossing points of the first-principles nonlocal screened atomic pseudopotentials of the elements were shown previously to constitute a sensitive anisotropic atomic-size scale. This scale allows systematization of the crystal structure of as many as 565 binary cornpounds [A. Zunger, Phys. Rev. I3 22, 5839 (1980)]. In this paper we apply the same coordinates for systematizing the trends in the solid solubilities in the divalent solvents Be, Mg, Zn, Cd, Hg, and in the semiconductor solvents Si and Ge (192 data points), as well as the location of the ion-implantation sites in Be and Si (60 data points). We find that these nonempirical and atomic coordinates produce a systematization of the data that overall is equal to or better than that produced by the empirical coordinates of Miedema and Darken-Gurry which are derived from properties of the condensed phases. Furthermore, it is found that the orbital-radii coordinates which incorporate directly the effects of only the s and p atomic orbitals are capable of predicting the solubility trends and ionimplantation sites even for the (nonmagnetic) transition atom impurities.

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Semi‐Empirical Calculations of the Configuration and Electronic Structure of Lithium‐Related Defects in Silicon

Cited by 7 publications

References 11 publications

First principles study of lithium insertion in bulk silicon

First principles study of lithium insertion in bulk silicon

Defects in semiconductor nanostructures

Phenomenology of solid solubilities and ion-implantation sites: An orbital-radii approach

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