Azaindole: A Candidate Anchor for Regulating Charge Polarity and Inducing Resonance Transmission at the Fermi Level via Dehydrogenation DOI

Minglang Wang,

Qi Zhou, Zirui Xu

et al.

The Journal of Physical Chemistry A, Journal Year: 2024, Volume and Issue: 128(46), P. 9861 - 9868

Published: Nov. 14, 2024

Tuning the polarity of charge carriers is essential for designing molecular logic devices in electronics. In this study, electrical transport properties a family azaindole-anchored single-molecule junctions have been investigated using density functional theory combined with nonequilibrium Green's function method. The obtained results reveal that dehydrogenation an effective method reversing carriers. based on entire azaindole unit are n-type and contain electrons as principal carriers, whereas dehydrogenated p-type holes main Furthermore, anchors undergo transition from electron-rich to electron-deficient state due dehydrogenation, which original cause carrier conversion. Dehydrogenated also exhibit Fermi pinning effect sharp highest occupied orbital (HOMO) resonance peak at level. addition, Pt electrodes instead Au means producing HOMO azaindole-based junctions. This work demonstrates enormous potential utilizing implementation multifunctional devices.

Language: Английский

Conventional versus singlet-triplet Kondo effect in Blatter radical molecular junctions: Zero-bias anomalies and magnetoresistance DOI Creative Commons
Gautam Mitra, Jueting Zheng,

Karen Moore Schaefer

et al.

Chem, Journal Year: 2025, Volume and Issue: unknown, P. 102500 - 102500

Published: March 1, 2025

Language: Английский

Citations

1
Developments and prospects of carbon anode materials in potassium-ion batteries DOI
Zhaomeng Liu,

Zhiqing Gong,

Kunyang He

et al.

Science China Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 19, 2024

Language: Английский

Citations

4
Viologen-based polymers with extended π-conjugation structure to boost zinc-iodine battery performance by constructing efficient electric double layers DOI

Linyang Qiu,

Leiqian Zhang,

Zhenxing Liang

et al.

Chemical Engineering Journal, Journal Year: 2025, Volume and Issue: unknown, P. 162992 - 162992

Published: April 1, 2025

Language: Английский

Citations

0
Formation Mechanism and Molecular Structure of Sulfurized Polyacrylonitrile DOI
Jiqiong Liu,

Huichao Lü,

Xiangdong Kong

et al.

Advanced Materials, Journal Year: 2025, Volume and Issue: unknown

Published: May 9, 2025

Abstract Lithium‐sulfur (Li‐S) batteries have attracted considerable attention due to their high theoretical energy density and abundant sulfur resources. Sulfurized polyacrylonitrile (SPAN) effectively suppresses polysulfide dissolution demonstrates excellent cycling stability, making it a promising candidate for cathode materials in practical Li‐SPAN batteries. This study elucidates the formation mechanism, chemical bonds, spatial structures of SPAN. The reaction begins with generation ·S 2 · diradicals, followed by dehydrogenation cyclization (PAN), ultimately resulting C─S N─S bonds. multilayered structure SPAN, characterized C‐S N‐S layers twisted at angles ≈30 40 degrees interconnected x ─N has potential chemically confine up maximum 63.5 wt.%, corresponding capacity exceeding 1000 mAh g −1 . These findings provide fundamental insights design SPAN advanced X‐SPAN

Language: Английский

Citations

0
Azaindole: A Candidate Anchor for Regulating Charge Polarity and Inducing Resonance Transmission at the Fermi Level via Dehydrogenation DOI

Minglang Wang,

Qi Zhou, Zirui Xu

et al.

The Journal of Physical Chemistry A, Journal Year: 2024, Volume and Issue: 128(46), P. 9861 - 9868

Published: Nov. 14, 2024

Tuning the polarity of charge carriers is essential for designing molecular logic devices in electronics. In this study, electrical transport properties a family azaindole-anchored single-molecule junctions have been investigated using density functional theory combined with nonequilibrium Green's function method. The obtained results reveal that dehydrogenation an effective method reversing carriers. based on entire azaindole unit are n-type and contain electrons as principal carriers, whereas dehydrogenated p-type holes main Furthermore, anchors undergo transition from electron-rich to electron-deficient state due dehydrogenation, which original cause carrier conversion. Dehydrogenated also exhibit Fermi pinning effect sharp highest occupied orbital (HOMO) resonance peak at level. addition, Pt electrodes instead Au means producing HOMO azaindole-based junctions. This work demonstrates enormous potential utilizing implementation multifunctional devices.

Language: Английский

Citations

0