[HTML][HTML] Effects of hydroxyl groups and hydrogen passivation on the structure, electrical and optical properties of silicon carbide nanowires

YH Jia, P Gong, SL Li, WD Ma, XY Fang, YY Yang… - Physics Letters A, 2020 - Elsevier
The effects of hydrogen and hydroxyl passivation on the structure, electrical and optical
properties of SiCNWs were investigated. The passivation performance of different atoms …

Quasi-one-dimensional silicon nanostructures for gas molecule adsorption: a DFT investigation

F de Santiago, JE Santana, Á Miranda, A Trejo… - Applied Surface …, 2019 - Elsevier
Porous structures offer an enormous surface suitable for gas sensing, however, the effects of
their quantum quasi-confinement on their molecular sensing capacities has been seldom …

Conductance and dielectric properties of hydrogen and hydroxyl passivated SiCNWs

WD Ma, YL Li, P Gong, YH Jia, XY Fang - Chinese Physics B, 2021 - iopscience.iop.org
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 …

Fluorinated porous silicon as sensor material for environmentally toxic gases: a first-principles study

JE Santana, F de Santiago, Á Miranda, LA Pérez… - Materials …, 2021 - pubs.rsc.org
By using Density Functional Theory, the effect of adsorbed gas molecules on the electronic
properties of fluorine passivated porous silicon (pSi) is investigated. A silicon nanopore is …

Efficiency analysis and electronic structures of 3C-SiC and 6H-SiC with 3d elements impurities as intermediate band photovoltaics

H Heidarzadeh, A Rostami… - Journal of Photonics …, 2014 - spiedigitallibrary.org
Optimal efficiency calculations for 3C-SiC-and 6H-SiC-based intermediate band (IB) solar
cells are presented. Using detailed balance methods, it is shown that the conversion …

Tuning the HOMO–LUMO gap of SiC quantum dots by surface functionalization

S Saha, P Sarkar - Chemical Physics Letters, 2012 - Elsevier
We present density-functional theoretical results of structural, electronic and optical
properties of bare and surface passivated (–H,–OH,–NH2) stoichiometric SinCn (n= 10, 16 …

Computational simulation of the effects of oxygen on the electronic states of hydrogenated 3C-porous SiC

A Trejo, M Calvino, E Ramos, M Cruz-Irisson - Nanoscale research letters, 2012 - Springer
A computational study of the dependence of the electronic band structure and density of
states on the chemical surface passivation of cubic porous silicon carbide (pSiC) was …

Vapour–liquid–solid-like growth of high-quality and uniform 3C–SiC heteroepitaxial films on α-Al 2 O 3 (0001) substrates

N Sannodo, A Osumi, K Kaminaga, S Maruyama… - …, 2021 - pubs.rsc.org
We demonstrate the heteroepitaxial growth of 3C–SiC thin films on α-Al2O3 (0001)
substrates by a vapour–liquid–solid (VLS)-like mechanism, an advanced process of …

Surface-state dependent optical properties of OH-, F-, and H-terminated 4H-SiC quantum dots

M Rashid, AK Tiwari, JP Goss, MJ Rayson… - Physical Chemistry …, 2016 - pubs.rsc.org
Density functional calculations are performed for OH-, F-and H-terminated 4H-SiC 10–20 Å
diameter clusters to investigate the effect of surface species upon the optical absorption …

Study of structural, electronic and vibrational properties of porous silicon with different porosity

H Lachenani, A Larabi, N Gabouze - Silicon, 2019 - Springer
In this work, density functional theory (DFT) was utilized to study the influence of the porosity
on the structural, electronic and vibrational properties of porous silicon (PS). It is based on …