Ballistic thermoelectric transport properties of two-dimensional group III-VI monolayers

Çınar, Mustafa Neşet; Sargın, Gözde Özbal; Sevim, Koray; Özdamar, Burak; Kurt, Gizem; Sevinçli, Hâldun

doi:10.1103/physrevb.103.165422

Cited by 27 publications

(12 citation statements)

References 84 publications

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“…The calculated total and atomic orbit-resolved DOS (Figure 1d) reveal that both conduction bands and valence bands derive from the hybridized P and Ge p orbitals. The uppermost valence bands emerge so-called "Mexican-hat-shaped" dispersion, which can greatly enhance the TE properties [34,35]. As can be seen from Figure 1c, the "Mexican-hat-shaped" dispersion on the top of valence bands show heavy and light bands simultaneously.…”

Section: Resultsmentioning

confidence: 92%

Excellent Room-Temperature Thermoelectricity of 2D GeP3: Mexican-Hat-Shaped Band Dispersion and Ultralow Lattice Thermal Conductivity

Gao

2021

Molecules

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Although some atomically thin 2D semiconductors have been found to possess good thermoelectric performance due to the quantum confinement effect, most of their behaviors occur at a higher temperature. Searching for promising thermoelectric materials at room temperature is meaningful and challenging. Inspired by the finding of moderate band gap and high carrier mobility in monolayer GeP3, we investigated the thermoelectric properties by using semi-classical Boltzmann transport theory and first-principles calculations. The results show that the room-temperature lattice thermal conductivity of monolayer GeP3 is only 0.43 Wm−1K−1 because of the low group velocity and the strong anharmonic phonon scattering resulting from the disordered phonon vibrations with out-of-plane and in-plane directions. Simultaneously, the Mexican-hat-shaped dispersion and the orbital degeneracy of the valence bands result in a large p-type power factor. Combining this superior power factor with the ultralow lattice thermal conductivity, a high p-type thermoelectric figure of merit of 3.33 is achieved with a moderate carrier concentration at 300 K. The present work highlights the potential applications of 2D GeP3 as an excellent room-temperature thermoelectric material.

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Section: Resultsmentioning

confidence: 92%

Excellent Room-Temperature Thermoelectricity of 2D GeP3: Mexican-Hat-Shaped Band Dispersion and Ultralow Lattice Thermal Conductivity

Gao

2021

Molecules

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“…H-B 2 S 2 is an excellent material for optical nanodevices with a superior refractive index [9] and has excellent hydrogen storage capacity. [10] Its thermal conductance in ballistic thermal transport is cal-culated to be 2.02 nW•K −1 •nm −1 , [11] which is comparable to that of borophene and larger than that of graphene. [12,13] The thermal conductivity of the diffusion transport of H-B 2 V I 2 is not yet known and is important for the application of H-B 2 V I 2based devices.…”

Section: Introductionmentioning

confidence: 99%

Thermal transport properties of two-dimensional boron dichalcogenides from a first-principles and machine learning approach

Qiu

et al. 2023

Chinese Phys. B

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The investigation of thermal transport is crucial to the thermal management of modern electronic devices. To obtain the thermal conductivity through solution of Boltzmann transport equation, the calculations of anharmonic interatomic force constants have a high computation cost based on the current method of single-point density functional theory force calculations. The recent suggested machine learning interatomic potentials (MLIPs) method can avoid the huge computation demands. In this work, we study the thermal conductivity of 2D MoS2-like H-B2Ⅵ2 (Ⅵ = S, Se and Te) with the combination of MLIPs and phonon Boltzmann transport equation. The room temperature thermal conductivity of H-B2S2 can reach up to 336 Wm-1K-1, obviously larger than that of H-B2Se2 and H-B2Te2. It is mainly derived from the difference of phonon group velocity. By substituting the different chalcogen elements in the second sublayer, H-B2ⅥⅥ' have lower thermal conductivity comparing with that of H-B2Ⅵ2. The room-temperature thermal conductivity of B2STe is only 11% of that for H-B2S2. It is explained from the comparing phonon group velocity and phonon relaxation time. The MLIPs is proved to be an efficient method to study the thermal conductivity of materials and H-B2S2-based nanodevices have excellent thermal conduction.

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“…It was reported that group VA and group III-VI elements can form stable two-dimensional monolayer structures, exhibiting quartic dispersion where the quartic dispersion leads to a van Hove singularity in the DOS at the valence band edge [13][14][15]. At the valence band edge these materials feature a dispersion of the form 2 , where α and k c are material-dependent constants.…”

Section: Introductionmentioning

confidence: 99%

Indirect exchange interaction in two-dimensional materials with quartic dispersion

2022

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We investigate the indirect magnetic exchange interaction between two magnetic moments in a twodimensional semiconductor with quartic dispersion, featuring a singularity at the band edge. We obtain the Green's functions analytically to calculate the magnetic exchange interaction at zero temperature. We show that the singularity in the density of states (DOS) for quartic dispersion gives rise to an enhancement in the amplitude of the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction as the Fermi energy is swept toward the band edge. Furthermore, a region of finite exchange interaction arises, with a range increasing as the Fermi energy approaches the band edge. The results lay the possibility of an electrical/chemical control over the exchange interactions.

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Ballistic thermoelectric transport properties of two-dimensional group III-VI monolayers

Cited by 27 publications

References 84 publications

Excellent Room-Temperature Thermoelectricity of 2D GeP3: Mexican-Hat-Shaped Band Dispersion and Ultralow Lattice Thermal Conductivity

Excellent Room-Temperature Thermoelectricity of 2D GeP3: Mexican-Hat-Shaped Band Dispersion and Ultralow Lattice Thermal Conductivity

Thermal transport properties of two-dimensional boron dichalcogenides from a first-principles and machine learning approach

Indirect exchange interaction in two-dimensional materials with quartic dispersion

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