Molecular Dynamics Study of Orientation-dependent Tensile Properties of Si Nanowires with Native Oxide: Surface Stress and Surface Energy Effects

TY - GEN

T1 - Molecular Dynamics Study of Orientation-dependent Tensile Properties of Si Nanowires with Native Oxide

T2 - 21st IEEE International Conference on Nanotechnology, NANO 2021

AU - Pakzad, Sina Zare

AU - Esfahani, Mohammad Nasr

AU - Erdem Alaca, B.

N1 - Publisher Copyright: © 2021 IEEE.

PY - 2021/7/28

Y1 - 2021/7/28

N2 - Molecular dynamics (MD) simulations are employed to investigate the influence of native oxide layer on the mechanical properties of Si nanowires (NWs) through analyzing surface stress and surface energy effect. This work studies the tensile response of Si NWs along <100> and <110> crystal orientations. MD results are compared with the traditional core-shell model on the estimation of the modulus of elasticity of Si NWs with a native oxide layer. Density functional theory (DFT) methods are used to verify MD results on the surface energy calculations. Surface stress and surface elastic constants are studied for native oxide surface using MD simulations and compared with unreconstructed surfaces. In this work, the role of native oxide is addressed to understand the difference between experimental and computational findings on the modulus of elasticity of Si NWs.

AB - Molecular dynamics (MD) simulations are employed to investigate the influence of native oxide layer on the mechanical properties of Si nanowires (NWs) through analyzing surface stress and surface energy effect. This work studies the tensile response of Si NWs along <100> and <110> crystal orientations. MD results are compared with the traditional core-shell model on the estimation of the modulus of elasticity of Si NWs with a native oxide layer. Density functional theory (DFT) methods are used to verify MD results on the surface energy calculations. Surface stress and surface elastic constants are studied for native oxide surface using MD simulations and compared with unreconstructed surfaces. In this work, the role of native oxide is addressed to understand the difference between experimental and computational findings on the modulus of elasticity of Si NWs.

UR - http://www.scopus.com/inward/record.url?scp=85114962442&partnerID=8YFLogxK

U2 - 10.1109/NANO51122.2021.9514301

DO - 10.1109/NANO51122.2021.9514301

M3 - Conference contribution

AN - SCOPUS:85114962442

T3 - Proceedings of the IEEE Conference on Nanotechnology

SP - 370

EP - 373

BT - NANO 2021 - 21st IEEE International Conference on Nanotechnology, Proceedings

PB - IEEE Computer Society

Y2 - 28 July 2021 through 30 July 2021

ER -