期刊
JOURNAL OF MOLECULAR MODELING
卷 25, 期 8, 页码 -出版社
SPRINGER
DOI: 10.1007/s00894-019-4107-3
关键词
Bipolarons; Tight-binding; Electron-phonon coupling; Graphene; Nanoribbons
类别
资金
- Brazilian Research Council CNPq
- Brazilian Research Council CAPES
- Brazilian Research Council FAPDF
- Brazilian Ministry of Planning, Development and Management [005/2016 DIPLA, 11/2016 SEST]
- DPGU - Brazilian Union Public Defender [066/2016]
- CNPq [302236/2018-0, 304637/2018-1]
- FAPDF [0193.001511/2017, 0193.001.556/2017, 0193.00176 6/2017]
Graphene nanoribbons are 2D hexagonal lattices with semiconducting band gaps. Below a critical electric field strength, the charge transport in these materials is governed by the quasiparticle mechanism. The quasiparticles involved in the process, known as polarons and bipolarons, are self-interacting states between the system charges and local lattice distortions. To deeply understand the charge transport mechanism in graphene nanoribbons, the study of the stability conditions for quasiparticles in these materials is crucial and may guide new investigations to improve the efficiency for a next generation of graphene-based optoelectronic devices. Here, we use a two-dimensional version of the Su-Schrieffer-Heeger model to investigate the stability of bipolarons in armchair graphene nanoribbons (AGNRs). Our findings show how bipolaron stability is dependent on the strength of the electron-phonon interactions. Moreover, the results show that bipolarons are dynamically stable in AGNRs for electric field strengths lower than 3.0 mV/angstrom. Remarkably, the system's binding energy for a lattice containing a bipolaron is smaller than the formation energy of two isolated polarons, which suggests that bipolarons can be natural quasiparticle solutions in AGNRs.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据