First principles simulations of the structural and electronic properties of silicon nanowires

Vo, Trinh; Williamson, Andrew; Galli, Giulia

doi:10.1103/physrevb.74.045116

Cited by 188 publications

(241 citation statements)

References 44 publications

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“…In another recent work, Singh et al 13 theoretically studied pristine ͗110͘ SiNW's and found that these were indirect band gap semiconductors. Fernández-Serra et al 14 used ab initio calculations to study the surface segregation of dopants in both passivated and unpassivated SiNW's, and Vo et al 15 very recently used ab initio calculations to simulate the structural and electronic properties of hydrogenpassivated SiNW's grown in different directions.…”

Section: Introductionmentioning

confidence: 99%

Electronic transport through Si nanowires: Role of bulk and surface disorder

et al. 2006

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We calculate the resistance and mean free path in long metallic and semiconducting silicon nanowires (SiNWs) using two different numerical approaches: A real space Kubo method and a recursive Green's function method. We compare the two approaches and find that they are complementary: depending on the situation a preferable method can be identified. Several numerical results are presented to illustrate the relative merits of the two methods. Our calculations of relaxed atomic structures and their conductance properties are based on density functional theory without introducing adjustable parameters. Two specific models of disorder are considered: Un-passivated, surface reconstructed SiNWs are perturbed by random on-site (Anderson) disorder whereas defects in hydrogen passivated wires are introduced by randomly removed H atoms. The un-passivated wires are very sensitive to disorder in the surface whereas bulk disorder has almost no influence. For the passivated wires, the scattering by the hydrogen vacancies is strongly energy dependent and for relatively long SiNWs (L > 200 nm) the resistance changes from the Ohmic to the localization regime within a 0.1 eV shift of the Fermi energy. This high sensitivity might be used for sensor applications.

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Section: Introductionmentioning

confidence: 99%

Electronic transport through Si nanowires: Role of bulk and surface disorder

et al. 2006

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“…2 Based on these results, SiNW FET has been regarded as one of the FETs for future large scale integrated (LSI) devices. Band structures of SiNWs have been calculated, 3,4 and characteristics of nanowire-FETs have been analyzed when ballistic transport is achieved. 5,6 Here, we analyzed the band structure of SiNWs aligned to [100] with various diameters to investigate characteristics of SiNW-FETs for next steps.…”

Section: Introductionmentioning

confidence: 99%

Electronic Structure Analysis of Silicon Nanowires for High Conductivity in n- and p-channel Nanowire-FET

et al. 2009

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To investigate properties of SiNW-FETs, we have studied the band structures of SiNWs aligned to [100] direction with different diameters. Band structures of SiNWs have been derived by first principle calculation. In SiNWs aligned to [100] direction, effective masses of electron are much smaller than those of hole, while numbers of subbands (quantum channels) near the conduction and valance band edge don't have large difference. Those two factors determine the performance for a transistor. Also, inter-band scattering event is more frequent when intervals of subbands are narrower. Then, a trade-off model of the number of quantum channels has been proposed for an optimum diameter extraction.

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“…Second, it is known that the electronic structure of a nanostructure depends on thickness, 29 and even neighboring interior atoms have a different local electronic structure. 30 These differences in the local electronic structure of neighboring atoms affect bond order, as seen in Eq. (3).…”

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confidence: 99%