Crystalline and liquid Si3 N4 characterization by first-principles molecular dynamics simulations

Aurelio Mauri, Massimo Celino, Niccoló Castellani, Davide Erbetta

Research output: Contribution to conferencePaper

Abstract

Silicon nitride (Si3N4) has a wide range of engineering applications where its mechanical and electronic properties can be effectively exploited. In particular, in the microelectronics field, the amorphous silicon nitride films are widely used as charge storage layer in metal-alumina-nitrideoxide nonvolatile memory devices. Atomic structure of amorphous silicon nitride is characterized by an high concentration of traps that control the electric behavior of the final device by the trappingde-trapping mechanism of the electrical charge occurring in its traps. In order to have a deep understanding of the material properties and, in particular, the nature of the electrical active traps a detailed numerical characterization of the crystalline and liquid phases is mandatory. For these reasons first-principles molecular dynamics simulations are extensively employed to simulate the crystalline Si3N4in its crystalline and liquid phases. Good agreement with experimental results is obtained in terms of density and formation entalpy. Detailed characterization of c-Si3N4electronic properties is performed in terms of band structure and band gap. Then constant temperature and constant volume first-principles molecular dynamics is used to disorder a stoichiometric sample of Si3N4. Extensive molecular dynamics simulations are performed to obtain a reliable liquid sample whose atomic structure does not depend on the starting atomic configuration. Detailed characterization of the atomic structure is achieved in terms of radial distribution functions and total structure factor.
Original languageEnglish
DOIs
Publication statusPublished - 18 May 2011
Event14th Liquid and Amorphous Metals International Conference, LAM 2010 - Rome, Italy
Duration: 18 May 2011 → …

Conference

Conference14th Liquid and Amorphous Metals International Conference, LAM 2010
CountryItaly
CityRome
Period18/5/11 → …

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All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Cite this

Mauri, A., Celino, M., Castellani, N., & Erbetta, D. (2011). Crystalline and liquid Si3 N4 characterization by first-principles molecular dynamics simulations. Paper presented at 14th Liquid and Amorphous Metals International Conference, LAM 2010, Rome, Italy. https://doi.org/10.1051/epjconf/20111502008