Molecular structure of vapor-deposited amorphous selenium

Goldan, Amirhossein H.; Li, Chen; Pennycook, Stephen J.; Schneider, J.; Blom, A.; Zhao, Wei

doi:10.1063/1.4962315

Title: Molecular structure of vapor-deposited amorphous selenium

Journal Article · Mon Oct 03 00:00:00 EDT 2016 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4962315· OSTI ID:1843730

Goldan, Amirhossein H. ^[1];

^[2]; Pennycook, Stephen J. ^[3]; Schneider, J. ^[4]; Blom, A. ^[4]; Zhao, Wei ^[1]

Stony Brook Univ., NY (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
National Univ. of Singapore (Singapore)
QuantumWise A/S, Copenhagen (Denmark)

The structure of amorphous selenium is clouded with much uncertainty and contradictory results regarding the dominance of polymeric chains versus monomer rings. The analysis of the diffraction radial distribution functions are inconclusive because of the similarities between the crystalline allotropes of selenium in terms of the coordination number, bond length, bond angle, and dihedral angle. Here, we took a much different approach and probed the molecular symmetry of the thermodynamically unstable amorphous state via analysis of structural phase transformations. We verified the structure of the converted metastable and stable crystalline structures using scanning transmission electron microscopy. In addition, given that no experimental technique can tell us the exact three-dimensional atomic arrangements in glassy semiconductors, we performed molecular-dynamic simulations using a well-established empirical three-body interatomic potential. In this work, we developed a true vapor-deposited process for the deposition of selenium molecules onto a substrate using empirical molecular vapor compositions and densities. We prepared both vapor-deposited and melt-quenched samples and showed that the simulated radial distribution functions match very well to experiment. The combination of our experimental and molecular-dynamic analyses shows that the structures of vapor- and melt-quenched glassy/amorphous selenium are quite different, based primarily on rings and chains, respectively, reflecting the predominant structure of the parent phase in its thermodynamic equilibrium.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS); Brookhaven National Laboratory (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)

Sponsoring Organization:: National Institutes of Health (NIH); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; USDOE

Grant/Contract Number:: AC05-00OR22725; 1 R01 CA148053; 1 R01 EB002655; AC02-98CH10886

OSTI ID:: 1843730

Alternate ID(s):: OSTI ID: 1420530

Journal Information:: Journal of Applied Physics, Vol. 120, Issue 13; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 59 works

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