Atomistic simulation of thermoelectric properties in cove-edged graphene nanoribbons

Atomistic simulation of thermoelectric properties in cove-edged graphene nanoribbons

11 January 2024 | Zhong-Xiang Xie, Xue-Kun Chen, Xia Yu, Yuan-Xiang Deng, Yong Zhang, Wu-Xing Zhou, Pin-Zhen Jia
The article presents an atomistic simulation of thermoelectric properties in cove-edged graphene nanoribbons (CGNRs) using the nonequilibrium Green's function method. Unlike gapless zigzag graphene nanoribbons (ZGNRs), CGNRs exhibit a noticeable bandgap, which can be modulated by varying three structural parameters: the ribbon width \( N \), the distance between adjacent coves \( m \), and the shortest offset \( n \). This modulation can transition CGNRs from semiconducting to semi-metallic states. Due to the less dispersive phonon bands and a reduced number of phonon channels, CGNRs have lower phonon thermal conductance compared to ZGNRs. The Seebeck coefficient in CGNRs is significantly higher than in ZGNRs, leading to over tenfold improvement in the maximum figure of merit \( ZT_{\text{max}} \) for CGNRs compared to ZGNRs. The study highlights the potential of CGNRs as promising materials for high-performance thermoelectric devices.The article presents an atomistic simulation of thermoelectric properties in cove-edged graphene nanoribbons (CGNRs) using the nonequilibrium Green's function method. Unlike gapless zigzag graphene nanoribbons (ZGNRs), CGNRs exhibit a noticeable bandgap, which can be modulated by varying three structural parameters: the ribbon width \( N \), the distance between adjacent coves \( m \), and the shortest offset \( n \). This modulation can transition CGNRs from semiconducting to semi-metallic states. Due to the less dispersive phonon bands and a reduced number of phonon channels, CGNRs have lower phonon thermal conductance compared to ZGNRs. The Seebeck coefficient in CGNRs is significantly higher than in ZGNRs, leading to over tenfold improvement in the maximum figure of merit \( ZT_{\text{max}} \) for CGNRs compared to ZGNRs. The study highlights the potential of CGNRs as promising materials for high-performance thermoelectric devices.
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