Tight-binding molecular-dynamics studies of defects and disorder in covalently bonded materials

Lewis, Laurent J.; Mousseau, Normand

doi:10.1016/s0927-0256(98)00030-5

Cited by 23 publications

(3 citation statements)

References 105 publications

(204 reference statements)

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“…52 Experimental results appear to favor undercoordinated, three-fold bonded atoms as the dominant defects ͑so-called ''dangling bonds''͒. On the other hand, theoretical simulations, using a wide variety of ab initio, 52,53 semiempirical [54][55][56] and empirical [57][58][59][60][61][62][63] methods, consistently produce both undercoordinated as well as overcoordinated ͑fivefold bonded͒ defects, with a significant preference for the latter. The type of bonding arrangements at the surface of a-Si is even less clear than in the case of bulk defects, since surface-specific measurements are not readily available.…”

Section: E Amorphous Structuresmentioning

confidence: 98%

Energetic, vibrational, and electronic properties of silicon using a nonorthogonal tight-binding model

et al. 2000

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We present calculations of energetic, electronic, and vibrational properties of silicon using a nonorthogonal tight-binding ͑TB͒ model derived to fit accurately first-principles calculations. Although it was fit only to a few high-symmetry bulk structures, the model can be successfully used to compute the energies and structures of a wide range of configurations. These include phonon frequencies at high-symmetry points, bulk point defects such as vacancies and interstitials, and surface reconstructions. The TB parametrization reproduces experimental measurements and ab initio calculations well, indicating that it describes faithfully the underlying physics of bonding in silicon. We apply this model to the study of finite temperature vibrational properties of crystalline silicon and the electronic structure of amorphous systems that are too large to be practically simulated with ab initio methods.

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Section: E Amorphous Structuresmentioning

confidence: 98%

Energetic, vibrational, and electronic properties of silicon using a nonorthogonal tight-binding model

et al. 2000

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“…A mapping between the FF model and the elastic beam model has been developed, which is used to derive analytic expressions for Young's modulus and Poisson's ratio of graphene and carbon nanotubes 88 . 211 3.9 209 2.865 209 3.927 209 3.825 209 S 3.71 206 3.37 206 4.00 212 2.23 209 3.292 209 3.75 212 Se 2.03 213 3.37 209 3.585 207 2.555 209 3.617 209 3.515 209 Te 2.60 213 3.772 209 3.847 209 2.812 209 3.874 209 3.772 209 Nb 3.5855 209 3.1525 209 3.9 209 2.3375 209 3.399 209 3.2975 209 Reactive interatomic potentials. The reactive-potential approach has been widely used to explore the synthesis and properties of different materials.…”

Section: Molecular Dynamicsmentioning

confidence: 99%

Multiscale computational understanding and growth of 2D materials: a review

et al. 2020

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The successful discovery and isolation of graphene in 2004, and the subsequent synthesis of layered semiconductors and heterostructures beyond graphene have led to the exploding field of two-dimensional (2D) materials that explore their growth, new atomic-scale physics, and potential device applications. This review aims to provide an overview of theoretical, computational, and machine learning methods and tools at multiple length and time scales, and discuss how they can be utilized to assist/guide the design and synthesis of 2D materials beyond graphene. We focus on three methods at different length and time scales as follows: (i) nanoscale atomistic simulations including density functional theory (DFT) calculations and molecular dynamics simulations employing empirical and reactive interatomic potentials; (ii) mesoscale methods such as phase-field method; and (iii) macroscale continuum approaches by coupling thermal and chemical transport equations. We discuss how machine learning can be combined with computation and experiments to understand the correlations between structures and properties of 2D materials, and to guide the discovery of new 2D materials. We will also provide an outlook for the applications of computational approaches to 2D materials synthesis and growth in general.npj Computational Materials (2020) 6:22 ; https://doi.

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“…Once an atomistic model is established, one can perform electronic structure calculations applying either model Hamiltonians and tight-binding methods (Lewis and Mousseau 1998) or first-principle methods like density-functional theory (Sanchez et al 1997). Some significant findings from such studies are the following.…”

Section: Simulation Of Defect States In Amorphous Semiconductorsmentioning

confidence: 99%

Defects in Amorphous and Organic Semiconductors

Böer¹,

Pohl²

2017

Semiconductor Physics

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Amorphous and organic semiconductors have strong topological irregularities with respect to specific ideal structures, which depend on the particular class of such semiconductors. Most of these defects are rather gradual displacements from an ideal surrounding. The disorder leads to defects levels with a broad energy distribution which extends as band tails into the bandgap. Instead of a sharp band edge known from crystalline solids a mobility edge

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Tight-binding molecular-dynamics studies of defects and disorder in covalently bonded materials

Cited by 23 publications

References 105 publications

Energetic, vibrational, and electronic properties of silicon using a nonorthogonal tight-binding model

Energetic, vibrational, and electronic properties of silicon using a nonorthogonal tight-binding model

Multiscale computational understanding and growth of 2D materials: a review

Defects in Amorphous and Organic Semiconductors

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