凹边石墨烯纳米带热电特性的原子模拟

IF 2.7 3区物理与天体物理 Q2 PHYSICS, APPLIED

Journal of Applied Physics Pub Date : 2024-01-11 DOI:10.1063/5.0184595

Zhong-Xiang Xie, Xue-Kun Chen, Xia Yu, Yuan-Xiang Deng, Yong Zhang, Wu-Xing Zhou, Pin-Zhen Jia

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引用次数: 0

摘要

我们通过非平衡格林函数，对凹边石墨烯纳米带（CGNR）的热电性能进行了原子模拟。与无间隙之字形石墨烯纳米带（ZGNRs）不同，CGNRs 表现出明显的带隙。这种带隙可通过改变 CGNR 的三个结构参数（即宽度 N、相邻凹槽间距 m 和最短偏移量 n）来调节，从而实现从半导体到半金属的转变。由于 CGNRs 的声子频带色散较小，声子通道数量减少，因此其声子热导率低于 ZGNRs。与 ZGNRs 相比，调制 CGNRs 可使 ZT 最大值提高十倍以上。这种改善是由于与 ZGNRs 相比，CGNRs 在提高塞贝克系数的同时降低了声子热导。

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Atomistic simulation of thermoelectric properties in cove-edged graphene nanoribbons

We present an atomistic simulation of thermoelectric properties in cove-edged graphene nanoribbons (CGNRs) via the nonequilibrium Green's function. Different from gapless zigzag graphene nanoribbons (ZGNRs), CGNRs exhibit a noticeable bandgap. Such a bandgap can be modulated by varying three structural parameters (namely, the width N, the distance between adjacent coves m, as well as the shortest offset n) of CGNRs, which can give rise to the transition from semiconducting to semi-metallic. Due to the less dispersive phonon bands and the decrease in the number of phonon channels of CGNRs, they are found to have the lower phonon thermal conductance than ZGNRs. Modulation of CGNRs can produce over tenfold improvement of the maximum of ZT compared to ZGNRs. This improvement is due to the promotion of the Seebeck coefficient together with the degradation of the phonon thermal conductance of CGNRs compared to ZGNRs.

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来源期刊

Journal of Applied Physics 物理-物理：应用

CiteScore

5.40

自引率

9.40%

发文量

1534

审稿时长

2.3 months

期刊介绍： The Journal of Applied Physics (JAP) is an influential international journal publishing significant new experimental and theoretical results of applied physics research. Topics covered in JAP are diverse and reflect the most current applied physics research, including: Dielectrics, ferroelectrics, and multiferroics- Electrical discharges, plasmas, and plasma-surface interactions- Emerging, interdisciplinary, and other fields of applied physics- Magnetism, spintronics, and superconductivity- Organic-Inorganic systems, including organic electronics- Photonics, plasmonics, photovoltaics, lasers, optical materials, and phenomena- Physics of devices and sensors- Physics of materials, including electrical, thermal, mechanical and other properties- Physics of matter under extreme conditions- Physics of nanoscale and low-dimensional systems, including atomic and quantum phenomena- Physics of semiconductors- Soft matter, fluids, and biophysics- Thin films, interfaces, and surfaces