Hydrogen microstructure in hydrogenated amorphous silicon

Ouwens, J. Daey; Schropp, R.E.I.

doi:10.1103/physrevb.54.17759

Cited by 56 publications

(67 citation statements)

References 21 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Microstructural properties of hydrogen distributions are examined, and addressed by comparing the results from the models with those from nuclear magnetic resonance [23][24][25][26] and infrared absorption [20][21][22]42 studies.…”

Section: Resultsmentioning

confidence: 99%

“…While this particu- lar range may appear to be somewhat empirical, it is motivated by our desire to compare the results with the experimental data from Ref. 42, where the authors obtained an average isolation radius of 5.9Å based on the analysis of their experimental data using phenomenological arguments. Figure 11 presents the results for the percentage of isolated H atoms (with respect to total hydrogen) for two models with 10.6 at.…”

Section: Hydrogen Distribution: Density Of Clustered and Isolated mentioning

confidence: 99%

“…This enables us to produce a-Si networks with a requisite number of dangling bonds to construct SiH/SiH 2 configurations via hydrogenation, which are consistent with experimental data from infrared spectroscopy. 20,22,38,42 For a system with N silicon atoms, the collective variable ξ can be written as:…”

Section: A Metadynamicsmentioning

confidence: 99%

“…Further characterization of the hydrogen distribution is possible by comparing the distribution of Si-H bonding configurations in model networks with the results from infrared (IR) measurements. 19,21,22,42 Experimentally, the frequencies associated with the stretching peaks in the IR spectra can be obtained via deconvolution of the high-frequency region of the spectra using Gaussian functions. The hydrogen involvement in a vibrational mode is determined from the integrated absorption strength and the matrix element of the mode.…”

Section: Hydrogen Distribution: Density Of Clustered and Isolated mentioning

confidence: 99%

“…In section 2, we address the generation of amorphous-silicon networks using metadynamics, which is followed by hydrogen passivation, equilibration, quenching, and relaxation of the hydrogenated networks. Section 3 discusses results for structural, electronic, optical, and vibrational properties by comparing our results with neutron diffraction, 40 nuclear magnetic resonance, [23][24][25][26] spectroscopic ellipsometry, 41 and infrared spectroscopy 21,42 studies. This is followed by conclusions of the work in section 4.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Metadynamical approach to the generation of amorphous structures: The case ofa-Si:H

2016

View full text Add to dashboard Cite

We present a dynamical approach to generate defect-free continuous-random-network (CRN) models of hydrogenated amorphous silicon (a-Si:H). Using the atomic co-ordination number of silicon as a collective variable and few configurational constraints, we have shown that classical metadynamics can be used to construct CRN models of a-Si with arbitrary concentrations of dangling-bond co-ordination defects. These defective networks have been subsequently hydrogenated to produce high-quality models of a-Si:H using ab initio total-energy calculations to generate hydrogen (H) microstructures for H concentrations from 7 to 22 at. %. The structural, electronic, optical, and vibrational properties of the models are examined, and the microstructure of the hydrogen distribution is analyzed and compared with experimental data from neutron scattering, spectroscopic ellipsometry, infrared spectroscopy, and nuclear magnetic resonance studies. The results obtained from the models are found to be in excellent agreement with the experimental data.

show abstract