Bulletin of the American Physical Society
APS March Meeting 2018
Volume 63, Number 1
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session S08: Transport, Optical, and Thermodynamic Phenomena
11:15 AM–2:15 PM,
Thursday, March 8, 2018
LACC
Room: 153C
Sponsoring
Unit:
DCMP
Chair: Heng Guo, UESTC China
Abstract ID: BAPS.2018.MAR.S08.12
Abstract: S08.00012 : Ab initio Thermochemistry of the Si2N2(NH) analog of Si2N2O
1:27 PM–1:39 PM
Presenter:
Andrew Chizmeshya
(School of Molecular Sciences, Arizona State Univ)
Authors:
Andrew Chizmeshya
(School of Molecular Sciences, Arizona State Univ)
Narges Masoumi
(School of Molecular Sciences, Arizona State Univ)
George Wolf
(School of Molecular Sciences, Arizona State Univ)
The potential of designing silicon-based oxide/nitride with new properties through nanostructure and chemical tuning continues to captivate researchers. In this context, while oxynitrides of Si, Ge and Si/Ge are being actively explored, N-rich alternatives to the ubiquitous Si3N4 end member are far less known or studied. Recently, the imide-based Si2N2(NH) was synthesized and found to adopt a crystalline structure analogous to that of Si2N2O. Here we present a DFT study of the thermochemistry of Si-N-H compounds including Si3N4, Si2N2(NH) and Si(NH)2, focusing on their relative stability and structural polymorphism. Using density functional theory (LDA) in the static lattice approximation, and at P=0, we find that the tetragonal and monoclinic phases of Si2N2O are ~0.6 and ~1.4 eV above the body centered orthorhombic ground state structure, quite similar to their Si2N2(NH) counterparts (~0.8 and ~1.8 eV, respectively). We will elucide the analogies in the polymorphism in these oxide/imide systems in terms of their p-T phase diagrams, based on ab initio quasiharmonic phonon-derived DFT thermochemistry.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2018.MAR.S08.12
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