Ab-initio modeling of oxygen on the surface passivation of 3CSiC nanostructures

Cuevas, J.L.; Trejo, Alejandro; Calvino, M.; Carvajal, E.; Cruz‐Irisson, M.

doi:10.1016/j.apsusc.2012.03.175

Cited by 14 publications

(6 citation statements)

References 20 publications

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“…Furthermore, OH is expected to dramatically increase the stability of a-Si 3 N 4 nanobelts compared to their hydrogenated counterparts. This phenomenon is also reported in the theoretical study of Si NWs, 58,59 SiC NWs, 41 InP NWs, 60 and Ge NWs, 61 which was mainly attributed to the intrinsic electronegative nature of O. 59 In the experimental study, 62 while H-Si nanowires display superior oxidation resistance upon exposure to air, the property is not apparent under wet oxidation conditions.…”

Section: Resultssupporting

confidence: 52%

“…38 It has been found that surface passivation can be used to modulate the transport properties in applications such as sensors. 39 There have been some theoretical studies on 1D nanomaterials with different surface passivation, including -H, 27,28,40 -OH, 41,42 -NH 2 , 29,30 halogens (F, Cl, Br, I). 29,37,43 Hydrogen-passivated 1D nanostructure can be achieved via removing the oxide layer often decorating their surface.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Orientation- and passivation-dependent stability and electronic properties of α-Si₃N₄nanobelts

Dai

Zhong

et al. 2014

Phys. Chem. Chem. Phys.

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The energetic stability and electronic properties of unpassivated, hydrogen (-H) and hydroxyl (-OH) passivated α-Si3N4 nanobelts orientating along the [101], [210], [011], [100], [001], and [110] directions are investigated by first-principles calculations. Calculations show that the energetic stabilities of α-Si3N4 nanobelts depend weakly upon orientations of nanobelts, but sensitively on passivation treatments. The most stable nanobelt is the OH cluster partially passivated α-Si3N4, followed by the H atom fully passivated and the unpassivated systems. All the unpassivated nanobelts show metallic characteristics due to the presence of dangling bonds of surficial atoms in nanobelts, while all the passivated nanobelts exhibit semiconducting characteristics. The valence band maximum (VBM) and the conduction band minimum (CBM) mainly originate from the surface N-2p and Si-3p states, respectively. For α-Si3N4 nanobelts orientating along [101], [210], [011] and [110] directions, the OH passivated systems exhibit a much smaller band gap than the H passivated systems, while the [100] and [001] orientated nanobelts exhibit the opposite band-gap properties.

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Section: Resultssupporting

confidence: 52%

Section: Introductionmentioning

confidence: 99%

Orientation- and passivation-dependent stability and electronic properties of α-Si₃N₄nanobelts

Dai

Zhong

et al. 2014

Phys. Chem. Chem. Phys.

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“…The nanostructures were modeled using the supercell technique [ 20 , 21 ]. In the case of the pGe, columns of Ge atoms were removed from an otherwise perfect Ge crystal along the [001] direction, taking special care that the pore conserved a rhombus shape.…”

Section: Model and Calculation Schemementioning

confidence: 99%

Computational Modeling of the Size Effects on the Optical Vibrational Modes of H-Terminated Ge Nanostructures

Trejo

Cruz‐Irisson

2013

Molecules

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The vibrational dispersion relations of porous germanium (pGe) and germanium nanowires (GeNWs) were calculated using the ab initio density functional perturbation theory with a generalized gradient approximation with norm-conserving pseudopotentials. Both pores and nanowires were modeled using the supercell technique. All of the surface dangling bonds were saturated with hydrogen atoms. To address the difference in the confinement between the pores and the nanowires, we calculated the vibrational density of states of the two materials. The results indicate that there is a slight shift in the highest optical mode of the Ge-Ge vibration interval in all of the nanostructures due to the phonon confinement effects. The GeNWs exhibit a reduced phonon confinement compared with the porous Ge due to the mixed Ge-dihydride vibrational modes around the maximum bulk Ge optical mode of approximately 300 cm−1; however, the general effects of such confinements could still be noticed, such as the shift to lower frequencies of the highest optical mode belonging to the Ge vibrations.

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“…[15] In 2012, Cuevas et al studied the influence of hydrogen atom passivation and hydroxyl group passivation on 3C-SiC, and the results showed that the structure of hydroxyl passivation is more stable, and the band gap of the structure after passivation and the electronegativity of the passivated atoms are negatively correlated with each other. [16] In 2018, Li et al studied the influence of hydrogen atom passivation on SiCNWs and their results demonstrated that hydrogen atom passivation turns SiCNWs into a direct band-gap semiconductor, and hydrogen atom passivation makes the optical properties of SiCNWs more stable. [17] In the same year, Cuevas et al performed hydrogen and oxygen atom passivation in the [110] direction of 3C-SiCNWs, and their results showed that the passivation increases the photoactivity, the band gap of the structure passivated by oxygen atom at C position is smaller than that of the structure passivated by hydrogen atom, while the band gap of the structure passivated by oxygen atom at Si position is larger than that of the structure passivated by hydrogen atom, and the oxygen passivation leads the chemical stability of SiCNWs to increase.…”

Section: Introductionmentioning

confidence: 99%

Conductance and dielectric properties of hydrogen and hydroxyl passivated SiCNWs*

Ma¹,

Li²,

Gong³

et al. 2021

Chinese Phys. B

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Based on the transport theory and the polarization relaxation model, the effects of hydrogen and hydroxyl passivation on the conductivity and dielectric properties of silicon carbide nanowires (SiCNWs) with different sizes are numerically simulated. The results show that the variation trend of conductivity and band gap of passivated SiCNWs are opposite to the scenario of the size effect of bare SiCNWs. Among the influencing factors of conductivity, the carrier concentration plays a leading role. In the dielectric properties, the bare SiCNWs have a strong dielectric response in the blue light region, while passivated SiCNWs show a more obvious dielectric response in the far ultraviolet-light region. In particular, hydroxyl passivation produces a strong dielectric relaxation in the microwave band, indicating that hydroxyl passivated SiCNWs have a wide range of applications in electromagnetic absorption and shielding.

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Ab-initio modeling of oxygen on the surface passivation of 3CSiC nanostructures

Cited by 14 publications

References 20 publications

Orientation- and passivation-dependent stability and electronic properties of α-Si₃N₄nanobelts

Orientation- and passivation-dependent stability and electronic properties of α-Si₃N₄nanobelts

Computational Modeling of the Size Effects on the Optical Vibrational Modes of H-Terminated Ge Nanostructures

Conductance and dielectric properties of hydrogen and hydroxyl passivated SiCNWs*

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Ab-initio modeling of oxygen on the surface passivation of 3CSiC nanostructures

Cited by 14 publications

References 20 publications

Orientation- and passivation-dependent stability and electronic properties of α-Si3N4nanobelts

Orientation- and passivation-dependent stability and electronic properties of α-Si3N4nanobelts

Computational Modeling of the Size Effects on the Optical Vibrational Modes of H-Terminated Ge Nanostructures

Conductance and dielectric properties of hydrogen and hydroxyl passivated SiCNWs*

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Orientation- and passivation-dependent stability and electronic properties of α-Si₃N₄nanobelts

Orientation- and passivation-dependent stability and electronic properties of α-Si₃N₄nanobelts