Tuning spin–orbit coupling in (6,5) single-walled carbon nanotube doped with sp3 defects

Trerayapiwat, Kasidet Jing; Lohmann, Sven; Ma, Xuedan; Sharifzadeh, Sahar

doi:10.1063/5.0031337

Tuning spin–orbit coupling in (6,5) single-walled carbon nanotube doped with sp³ defects

Journal Article · Wed Jan 06 00:00:00 EST 2021 · Journal of Applied Physics

DOI:https://doi.org/10.1063/5.0031337· OSTI ID:1787300

^[1]; Lohmann, Sven ^[2]; ^[3]; ^[1]

Boston Univ., MA (United States)
Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials
Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials; Univ. of Chicago, IL (United States)

Single-walled carbon nanotubes (SWCNTs) containing sp³ defects are a promising class of optoelectronic materials with bright photoluminescence and demonstrated single-photon emission. Using density functional theory simulations, complemented by measurements, we investigate the electronic structure of a series of quantum defects attached to (6,5) SWCNT with the goal of tuning the spin–orbit coupling by introduction of a heavy atom in the defect structure. We characterize the ground state electronic and spin properties of four synthesized and three potential defects on the tube and find that all of the synthesized defects considered introduce a localized midgap defect-centered state containing a single electron, ≈0.2–0.3 eV above the valence band. The spin density is located at the sp³ defect site with negligible spin–orbit coupling even with the presence of a Pd atom. Three additional functional groups were tested via computation to increase spin localization near the metal, thereby increasing spin–orbit coupling. We predict that only the chlorodiphosphanepalladium(II)– [Cl(PH₃)₂Pd(II)–] defect results in increased spin–orbit splitting of the defect state and the conduction band associated with the pristine-like SWCNT, a measure of the spin–orbit coupling of excited state transitions. This study suggests that for unpassivated sp³ defects in (6,5) SWCNT, forming a direct bond between a heavy atom and the sp³ carbon allows for tuning of spin–orbit coupling.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division

Grant/Contract Number:: AC02-05CH11231; AC02-06CH11357

OSTI ID:: 1787300

Alternate ID(s):: OSTI ID: 1755969

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 1 Vol. 129; ISSN 0021-8979

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

Country of Publication:: United States

Language:: English

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Tuning spin–orbit coupling in (6,5) single-walled carbon nanotube doped with sp3 defects

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