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Improved Carrier Separation and Recombination by Ferroelectric Polarization in the CuBiP(2)Se(6)/C(2)N Heterostructure: A Nonadiabatic Molecular Dynamics Study.

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成果类型:
期刊论文
作者:
Jiang, Xingxing;Tan, Jieyao;Liu, Dongyu;Feng, Yexin;Chen, Ke-Qiu;...
作者机构:
[Tan, Jieyao; Jiang, Xingxing] College of Physics and Electronics Engineering, Hengyang Normal University, Hengyang 421002, China
[Liu, Dongyu; Vasenko, Andrey S; Jiang, Xingxing] HSE University, 101000 Moscow, Russia
[Feng, Yexin; Chen, Ke-Qiu] Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410082, China
[Long, Run] Key Laboratory of Theoretical & Computational Photochemistry of Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China
[Vasenko, Andrey S] Donostia International Physics Center (DIPC), 20018 San Sebastián-Donostia, Euskadi, Spain
语种:
英文
期刊:
Journal of Physical Chemistry Letters
ISSN:
1948-7185
年:
2024
卷:
15
期:
10
页码:
2867-2875
机构署名:
本校为第一机构
院系归属:
物理与电子工程学院
摘要:
The rapid recombination of photogenerated carriers heavily restricts the photocatalytic efficiency. Here, we propose a new strategy to improve catalytic efficiency based on the ferroelectric van der Waals heterostructure (CuBiP(2)Se(6)/C(2)N). Combining density functional theory and the nonadiabatic molecular dynamics (NAMD) method, we have systematically analyzed the ground-state properties and carrier dynamics images in the CuBiP(2)Se(6)/C(2)N heterostructure. Our calculations showed that the ferroelectric polarization of CuBiP(2)Se(6) provid...

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