Berlin 2018 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 33: Semiconductor substrates: Structure, epitaxy and growth
O 33.3: Vortrag
Dienstag, 13. März 2018, 14:30–14:45, MA 005
Molecular dynamics simulations of vapor-deposited amorphous selenium — •Julian Schneider1, Amirhossein Goldan2, and Anders Blom1 — 1Synopsys QuantumWise , Copenhagen, Denmark — 2Department of Radiology, Stony Brook University, Stony Brook, USA
The structure of amorphous selenium is clouded with much uncertainty and contradictory results regarding the dominance of polymeric chains versus monomer rings. Here, we present Molecular Dynamics simulations using the VirtualNanoLab (VNL) and Atomistix ToolKit (ATK) with the ATK-ForceField module [1] to elucidate atomistic details of the structure of vapor-deposited amorphous selenium and compare these to melt-quenched amorphous selenium. We find pronounced differences depending on the preparation procedure, suggesting that the as-deposited structures predominantly consist of a ring-like topology, whereas melt-quenched samples reveal a more chain-like structure [2]. Although the exact topological details of the atomic structure of amorphous selenium is difficult to access via experimental techniques, these findings are indirectly corroborated by analyzing the conversion of vapor-deposited samples between various metastable structures.
[1] J. Schneider et al. "ATK-ForceField: A new generation molecular dynamics software package" Modelling Simul. Mater. Sci. Eng. 25, 085007 (2017)
[2] A.H. Goldan, C. Li, S.J. Pennycook, J. Schneider, A. Blom, and W. Zhao, "Molecular structure of vapor-deposited amorphous selenium" J. Appl. Phys. 120, 135101 (2016)