The effect of impurities in ultra-thin hydrogenated silicene and germanene: a first principles study

Rupp, Caroline J.; Chakraborty, Sudip; Ahuja, Rajeev; Baierle, R. J.

doi:10.1039/c5cp03489b

Cited by 32 publications

(14 citation statements)

References 45 publications

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“…During hydrogenation, there is a charge transfer occurring from Si atoms to H atoms. The hybridization changes from mixed sp 2 /sp 3 to sp 3 hybridization [13]. After exposure to atomic hydrogen, the LEED pattern in Fig.…”

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confidence: 99%

Band structure of hydrogenated silicene on Ag(111): Evidence for half-silicane

2016

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confidence: 99%

Band structure of hydrogenated silicene on Ag(111): Evidence for half-silicane

2016

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“…Additionally, impurity effects on the adsorption behavior of gas molecules have been investigated by replacing germanium atoms with foreign atoms in a germanene nanosheet. The dopants considered here include B, N, and Al atoms, which have already been replaced in the germanene sheet for diverse purposes such as tuning the electronic and magnetic properties [48,49]. All of the stable structural configurations of the doped gas sensing system have been presented in supplementary information ( Figure S1).…”

Section: Resultsmentioning

confidence: 99%

Doping and defect-induced germanene: A superior media for sensing H 2 S, SO 2, and CO 2 gas molecules

2017

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First-principles calculations based on density functional theory (DFT) have been employed to investigate the structural, electronic, and gas-sensing properties of pure, defected, and doped germanene nanosheets. Our calculations have revealed that while a pristine germanene nanosheet adsorbs CO2 weakly, H2S moderately, and SO2 strongly, the introduction of vacancy defects increases the sensitivity significantly which is promising for future gas-sensing applications. Mulliken population analysis imparts that an appreciable amount of charge transfer occurs between gas molecules and a germanene nanosheet which supports our results for adsorption energies of the systems. The enhancement of the interactions between gas molecules and the germanene nanosheet has been further investigated by density of states. Projected density of states provides detailed insight of the gas molecule's contribution in the gas-sensing system. Additionally, the influences of substituted dopant atoms such as B, N, and Al in the germanene nanosheet have also been considered to study the impact on its gas sensing ability. There was no significant improvement found in doped gas sensing capability of germanene over the vacancy defects, except for CO2 upon adsorption on N-doped germanene.

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“…Germanium with a large ionic radius promotes sp 3 hybridization. In germanene (a monolayer of germanium atoms) the mixture of sp 2 and sp 3 hybridization causes a prominent buckling distance of 0.68Å [1,2]. Although bulk germanium is a significant indirect-bandgap semiconductor with excellent compatibility with silicon technology, but germanene, similar to graphene, shows linear dispersion relation around the K and K' points of the first Brillouin zone, in which the conduction band (CB) and the valence band (VB) touch each other [3,4].…”

Section: Introductionmentioning

confidence: 99%

Tight–Binding Analysis of Electronic Structure of Germanene Sheet and Nanoribbons Including Stone-Wales Defect

Rahmani

Mohammadi

2021

Preprint

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In this paper, we investigate the electronic characteristics of germanene using the tight binding approximation. Germanene as the germanium-based analogue of graphene has attracted much research interest in recent years. Our analysis is focused on the pristine sheet of germanene as well as defective monolayer. The Stone-Wales defect, which is one of the most common topological defects in such structures, is considered in this work. Not only the infinite sheet of germanene but also the germanene nanoribbons in different orientations are analyzed. The obtained results show that applying the Stone–Wales defect into the germanene monolayer changes the energy band structure; the E-k curves around the Dirac point are no longer linear, a band gap is opened, and the Fermi velocity is reduced to half of that of defect-free germanene. In the case of nanoribbon structures, the armchair germanene nanoribbons with nanoribbon widths of 3p and 3p+1 reveal the semiconductor behaviour. However, armchair germanene nanoribbon with width of 3p+2 is semi-metal. After applying the Stone–Wales defect, the band gap of armchair germanene nanoribbons with widths of 3p and 3p+1 is reduced and it is increased for the width of 3p+2. Furthermore, there is no band gap in the energy band structure of zigzag germanene nanoribbon and the metallic behaviour is obvious.

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The effect of impurities in ultra-thin hydrogenated silicene and germanene: a first principles study

Cited by 32 publications

References 45 publications

Band structure of hydrogenated silicene on Ag(111): Evidence for half-silicane

Band structure of hydrogenated silicene on Ag(111): Evidence for half-silicane

Doping and defect-induced germanene: A superior media for sensing H 2 S, SO 2, and CO 2 gas molecules

Tight–Binding Analysis of Electronic Structure of Germanene Sheet and Nanoribbons Including Stone-Wales Defect

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