Parameter set "siband-1-1"

The SKFs here contain the electronic parameterisation of DFTB for Si and O and H. They are verified for  electronic structure and permittivity of bulk Si and SiO2 and of extremely thin Si films (oxidised and hydrogenated), both for amorphous SiO2 and for alpha-quartz SiO2.

The set is intended to accurately describe electronic and dielectric properties of natively oxidised Si nanostructures, and for calculations of electron current in atomistic models of field-effect transistors. The key aspects of that are: low pressure diamond Si crystal and low pressure thermally grown, amorphous SiO2.

The set is unlikely to perform well for high-pressure phases of Si or SiO2, or at least -- it has not been verified for that.

Parameterisation details are reported in [1] below.

Maximimal angular momenta to be used: Si - d, O - p, H - s

Relevant publications

[1] Stanislav Markov, Bálint Aradi, Chi-Yung Yam, Hang Xie, Thomas Frauenheim, Guanhua Chen, "Atomic Level Modeling of Extremely Thin Silicon-on-Insulator MOSFETs Including the Silicon Dioxide: Electronic Structure", IEEE Trans. Elec. Dev., vol. 62/3, pp.696-704, 2015, DOI: 10.1109/TED.2014.2387288.
[2] Stanislav Markov, Gabriele Penazzi, YanHo Kwok, Alessando Pecchia, Bálint Aradi, Thomas Frauenheim, GuanHua Chen, "Permittivity of oxidized ultra-thin silicon films from atomistic simulations", IEEE Elec. Dev. Lett., vol. 36/10, pp.1076-1078, 2015, DOI: 10.1109/LED.2015.2465850.
[3] Stanislav Markov, Bálint Aradi, Gabriele Penazzi, ChiYoung Yam, Thomas Frauenheim, and GuanHua Chen, "Towards Atomic Level Simulation of Electron Devices Including the Semiconductor-Oxide Interface" SISPAD 2014, 9-11 Sept. 2014, Yokohama, Japan, DOI: 10.1109/SISPAD.2014.6931564.

Publications to be cited

(Si,O,H) - (Si,O,H) [1], [2]


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