First-principles investigation of sulfur and sulfur-oxide compounds as potential optically active defects on (6,5) SWCNT

The adsorption of SO x on (6,5) SWCNT was studied within density functional theory. While S and SO adsorb strongly on the tube and lead to a red-shift in the band gap, SO 2 and SO 3 are weakly bound and do not.

Authors

Kasidet Jing Trerayapiwat (ORCID: https://orcid.org/0000-0002-2263-1343)
Xi Ma (ORCID: https://orcid.org/0000-0003-4562-9331)
Sahar Sharifzadeh (ORCID: https://orcid.org/0000-0003-4215-4668)
Tina Mihm
Xinxin Li

Institutions

Boston University (US)
Argonne National Laboratory (US)
University of Massachusetts Boston (US)
University of Chicago (US)
Rice University (US)

Publication Details

Journal: Materials Advances
Published: 2025-12-23
DOI: https://doi.org/10.1039/d5ma01054c
Primary Topic: 2D Materials and Applications
Type: article
Field-Weighted Citation Impact: 0.00

Funders

National Science Foundation
U.S. Department of Energy
National Energy Research Scientific Computing Center
Office of Science
Division of Materials Research
Basic Energy Sciences

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article

First-principles investigation of sulfur and sulfur-oxide compounds as potential optically active defects on (6,5) SWCNT

Kasidet Jing Trerayapiwat, Xi Ma, Sahar Sharifzadeh, Tina Mihm et al.

Dec 23, 2025

Materials Advances

2D Materials and Applications

article

First-principles investigation of sulfur and sulfur-oxide compounds as potential optically active defects on (6,5) SWCNT

Kasidet Jing Trerayapiwat, Xi Ma, Sahar Sharifzadeh, Tina Mihm, Xinxin Li

December 23, 2025article en

Abstract

The adsorption of SO x on (6,5) SWCNT was studied within density functional theory. While S and SO adsorb strongly on the tube and lead to a red-shift in the band gap, SO 2 and SO 3 are weakly bound and do not.

Materials AdvancesVol. 7(2)

Boston University (US), Argonne National Laboratory (US), University of Massachusetts Boston (US), University of Chicago (US), Rice University (US)

National Science Foundation, U.S. Department of Energy, National Energy Research Scientific Computing Center, Office of Science, Division of Materials Research, Basic Energy Sciences

Openalex Percentile: Top 48%

2D Materials and Applications

DOI Open Access PDF OpenAlex

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First-principles investigation of sulfur and sulfur-oxide compounds as potential optically active defects on (6,5) SWCNT — Kasidet Jing Trerayapiwat, Xi Ma, et al. · Materials Advances (2025) | TGRS Research Map | TGRS