Local resonance mechanism for enhancing the thermoelectric performance of PBCF-graphene nanoribbons

Jia, Pin-Zhen; Mo, Zi-Xiong; Deng, Li-Qin; Zhang, Yong; Yu, Xia; Zeng, Yu-Jia; Deng, Yuan-Xiang; Xie, Zhong-Xiang

doi:10.1016/j.diamond.2023.110609

Cited by 20 publications

(5 citation statements)

References 49 publications

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“…On the other hand, the mentioned optimization of the used temperature grid could be performed possibly with the help of adaptive exchange techniques [35]. Depending on the final results obtained after considering the two previous mentioned improvements, additional studies related to the effects introduced by other physical microscopic phenomena could be carried out [36][37][38].…”

Section: Discussionmentioning

confidence: 99%

Green-Kubo paralell tempering molecular dynamics determination of the thermal conductivity for the wurtzite ZnO: statistical problems of the method

Alonso-Herrera,

Mixteco-Sánchez,

Garibay-Alonso

2024

Phys. Scr.

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The thermal conductivity for the wurtzite ZnO is determined in the temperature range from 300 to 1100 K by using parallel tempering molecular dynamics within the Green-Kubo approach and a classical Morse-Born-Mayer-Coulomb hybrid interaction potential. Compared to other previous calculations for the thermal conductivity of common crystals within the same Green-Kubo and molecular dynamics approach, the used parallel tempering scheme shows some appealing improvements in the calculation of the time self-correlation of the heat ﬂux vector, although at the price of using a relatively large number of total computational steps. However, in spite of the the found improvements for the calculation of the self-correlation of the heat ﬂux vector, some statistical problems on this point remain on the particular application of the method. Finally, despite the presence of a clear statistical noise, the obtained values and temperature trend of the calculated thermal conductivity shows the classical 1/T decaying behavior reported in previous works for wurtzite ZnO and other related semiconductor systems using the alternative Boltzmann transport equation theory.

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Section: Discussionmentioning

confidence: 99%

Green-Kubo paralell tempering molecular dynamics determination of the thermal conductivity for the wurtzite ZnO: statistical problems of the method

Alonso-Herrera,

Mixteco-Sánchez,

Garibay-Alonso

2024

Phys. Scr.

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“…In the field of thermoelectric materials, researchers strive to identify materials with improved conversion efficiency, necessitating a reduction in κ L . 6,34–39 Simultaneously, researchers in the field of thermal management concentrate on enhancing κ L to efficiently transfer heat from heat sources to the surrounding environment. 40–44 Consequently, gaining a comprehensive understanding of the thermal transport properties of novel materials is essential, as it can provide valuable insights for tuning κ L .…”

Section: Introductionmentioning

confidence: 99%

First-principles prediction of the thermal conductivity of two configurations of difluorinated graphene monolayer

Chen,

Tong,

et al. 2024

Phys. Chem. Chem. Phys.

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“…), structural engineering to change the dimensionality of the materials (two-dimensional (2D) thin films, construction of heterostructures, etc. ), scattering mechanism hindering phonon transport to reduce thermal conductivity (phonon local resonance mechanism, special nanostructures, strain, − etc. ), or direct development of novel TE materials with an inherent low thermal conductivity or large PF. , …”

Section: Introductionmentioning

confidence: 99%

A First-Principles Study of 2D Bi-Based BiOClBr, BiOClI, and BiOBrI Monolayers with Ultralow Lattice Thermal Conductivities for Thermoelectric Application

Li,

Tian

et al. 2024

ACS Appl. Nano Mater.

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Thermoelectric materials are important in waste heat utilization and clean energy development due to environmental and energy issues. In advanced thermoelectric applications, two-dimensional nanomaterials offer substantial advantages due to their exceptional bending stiffness and natural flexibility. The firstprinciples study has been used to predict the electronic structures and thermoelectric transport characteristics of BiOClBr, BiOClI, and BiOBrI monolayers. The results indicate that the three monolayers are semiconductors with an indirect band gap and high stability. The Seebeck coefficient and electrical conductivity are efficiently enhanced by the valence band valley and high carrier mobility. Moreover, a small phonon group velocity, short phonon relaxation time, large Gruneisen parameter, and phonon scattering phase space are responsible for the low lattice thermal conductivities of 1.66 (BiOClBr), 0.98 (BiOClI), and 1.51 W m −1 K −1 (BiOBrI) at 300 K. Under ntype doping, BiOClBr and BiOClI monolayers have optimal ZT values of 2.30 and 4.35 at 300 K and up to 4.78 and 7.83 at 700 K, respectively. For the BiOBrI monolayer with p-type doping, the optimal ZT values are 5.98 at 300 K and 10.01 at 700 K, which outperform some previously published Bi-based thermoelectric materials, suggesting that the three monolayers are promising Bi-based candidate thermoelectric materials.

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Local resonance mechanism for enhancing the thermoelectric performance of PBCF-graphene nanoribbons

Cited by 20 publications

References 49 publications

Green-Kubo paralell tempering molecular dynamics determination of the thermal conductivity for the wurtzite ZnO: statistical problems of the method

Green-Kubo paralell tempering molecular dynamics determination of the thermal conductivity for the wurtzite ZnO: statistical problems of the method

First-principles prediction of the thermal conductivity of two configurations of difluorinated graphene monolayer

A First-Principles Study of 2D Bi-Based BiOClBr, BiOClI, and BiOBrI Monolayers with Ultralow Lattice Thermal Conductivities for Thermoelectric Application

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