Journal Article

FZJ-2021-03458

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Melt-quenched and as-deposited structures of amorphous selenium: a density functional/ molecular dynamics comparison

Kalikka, J. ; Konstantinou, K. ; Akola, J. ; Jones, R. O. (Corresponding author)FZJ*

2021
IOP Publ. Bristol

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Please use a persistent id in citations: http://hdl.handle.net/2128/28616  doi:10.1088/1361-648X/ac1aa3

Abstract: Molecular dynamics simulations using a density functional description of energies and forces have been carried out for a model of an as-deposited (AD) surface of amorphous selenium. The deposition model assumed the annealing (at 400 K) of layers of randomly located single atoms, followed by compression to the density used in earlier melt-quenched (MQ) simulations of amorphous Se, and by further annealing. The AD and MQ structures are predominantly twofold coordinated and similar, for example in the pair distribution functions, with notable differences: the AD structures have more defects (atoms with one and three neighbours), and the ring distributions differ. These differences are also reflected in the electronic structures of the AD and MQ samples, where the increased presence of defects in the former influences the Bader charges and the edge states of the band gap. The dominance of rings found in a previous simulation of AD structures is not found.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)

Research Program(s):

1. 5211 - Topological Matter (POF4-521) (POF4-521)

Appears in the scientific report 2021

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Electronics and Telecommunications Collection ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; IF < 5 ; JCR ; National-Konsortium ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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