Melt-quenched and as-deposited structures of amorphous selenium: A density functional/ molecular dynamics comparison

J. Kalikka; K. Konstantinou; J. Akola; R. O. Jones

doi:10.1088/1361-648X/ac1aa3

Melt-quenched and as-deposited structures of amorphous selenium: A density functional/ molecular dynamics comparison

J. Kalikka
, K. Konstantinou
, J. Akola
, R. O. Jones^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › Scientific › peer-review

3 Citations (Scopus)

62 Downloads (Pure)

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.

Original language	English
Article number	445401
Number of pages	9
Journal	Journal of Physics Condensed Matter
Volume	33
Issue number	44
DOIs	https://doi.org/10.1088/1361-648X/ac1aa3
Publication status	Published - 2021
Publication type	A1 Journal article-refereed

Funding

We thank H R Schober for helpful discussions and acknowledge gratefully the computer time provided by the JARA-HPC Vergabegremium on the JARA-HPC partitions of the supercomputers JUQUEEN and JURECA (Forschungszentrum J?lich) and at the CSC-IT Centre for Science (Espoo, Finland). We thank the Academy of Finland for financial support through its NANOIONICS program (Project 322832).

Keywords

Amorphous selenium structure
Density functional theory
Molecular dynamics

Publication forum classification

Publication forum level 2

ASJC Scopus subject areas

General Materials Science
Condensed Matter Physics

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10.1088/1361-648X/ac1aa3Licence: CC BY

Melt-quenched and as-deposited
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Final published version, 2.69 MBLicence: CC BY

http://urn.fi/URN:NBN:fi:tuni-202109247258Licence: CC BY

Cite this

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title = "Melt-quenched and as-deposited structures of amorphous selenium: A density functional/ molecular dynamics comparison",

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.",

keywords = "Amorphous selenium structure, Density functional theory, Molecular dynamics",

author = "J. Kalikka and K. Konstantinou and J. Akola and Jones, \{R. O.\}",

note = "Funding Information: We thank H R Schober for helpful discussions and acknowledge gratefully the computer time provided by the JARA-HPC Vergabegremium on the JARA-HPC partitions of the supercomputers JUQUEEN and JURECA (Forschungszentrum J?lich) and at the CSC-IT Centre for Science (Espoo, Finland). We thank the Academy of Finland for financial support through its NANOIONICS program (Project 322832). Publisher Copyright: {\textcopyright} 2021 The Author(s).",

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doi = "10.1088/1361-648X/ac1aa3",

language = "English",

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TY - JOUR

T1 - Melt-quenched and as-deposited structures of amorphous selenium

T2 - A density functional/ molecular dynamics comparison

AU - Kalikka, J.

AU - Konstantinou, K.

AU - Akola, J.

AU - Jones, R. O.

N1 - Funding Information: We thank H R Schober for helpful discussions and acknowledge gratefully the computer time provided by the JARA-HPC Vergabegremium on the JARA-HPC partitions of the supercomputers JUQUEEN and JURECA (Forschungszentrum J?lich) and at the CSC-IT Centre for Science (Espoo, Finland). We thank the Academy of Finland for financial support through its NANOIONICS program (Project 322832). Publisher Copyright: © 2021 The Author(s).

PY - 2021

Y1 - 2021

N2 - 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.

AB - 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.

KW - Amorphous selenium structure

KW - Density functional theory

KW - Molecular dynamics

U2 - 10.1088/1361-648X/ac1aa3

DO - 10.1088/1361-648X/ac1aa3

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C2 - 34348254

AN - SCOPUS:85114395358

SN - 0953-8984

VL - 33

JO - Journal of Physics Condensed Matter

JF - Journal of Physics Condensed Matter

IS - 44

M1 - 445401

ER -

Melt-quenched and as-deposited structures of amorphous selenium: A density functional/ molecular dynamics comparison

Abstract

Funding

Keywords

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ASJC Scopus subject areas

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