Thermoelectric Properties of Hexagonal M2C3 (M = As, Sb, and Bi) Monolayers from First-Principles Calculations

Zhu, Xuetao; Liu, Peng-Fei; Xie, Guofeng; Zhou, Wu‐Xing; Wang, Bao-Tian; Zhang, Gang

doi:10.3390/nano9040597

Cited by 25 publications

(10 citation statements)

References 54 publications

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“…2D materials, including graphene, transition metal dichalcogenides (TMDs) (e.g., MoS 2 , MoSe 2 , WSe 2 , and WS 2 ), phosphorene, and hexagonal boron nitride (hBN), have attracted considerable attention in recent decades due to their unique physical attributes and potential applications in many areas . Among the 2D material family, graphene is particularly interesting due to its superior high thermal conductivity, which provides the possibility for realizing graphene‐based thermal devices .…”

Section: Thermal Conductivity Of Amorphous Nanomaterialsmentioning

confidence: 99%

Thermal Conductivity of Amorphous Materials

Zhou

Cheng

Chen

et al. 2019

Adv Funct Materials

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194

110

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Thermal conductivity is one of the most fundamental properties of solid materials. The thermal conductivity of ideal crystal materials has been widely studied over the past hundreds years. On the contrary, for amorphous materials that have valuable applications in flexible electronics, wearable electrics, artificial intelligence chips, thermal protection, advanced detectors, thermoelectrics, and other fields, their thermal properties are relatively rarely reported. Moreover, recent research indicates that the thermal conductivity of amorphous materials is quite different from that of ideal crystal materials. In this article, the authors systematically review the fundamental physical aspects of thermal conductivity in amorphous materials. They discuss the method to distinguish the different heat carriers (propagons, diffusons, and locons) and the relative contribution from them to thermal conductivity. In addition, various influencing factors, such as size, temperature, and interfaces, are addressed, and a series of interesting anomalies are presented. Finally, the authors discuss a number of open problems on thermal conductivity of amorphous materials and a brief summary is provided.

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Section: Thermal Conductivity Of Amorphous Nanomaterialsmentioning

confidence: 99%

Thermal Conductivity of Amorphous Materials

Zhou

Cheng

Chen

et al. 2019

Adv Funct Materials

Self Cite

194

110

View full text Add to dashboard Cite

show abstract

“…The successful preparation of graphene sheets has attracted people’s interests in 2D materials with potential applications in photovoltaic cells, nanodevices, and TE technologies. − Among the well-known TE materials, PbTe, SnSe, , and Bi 2 O 2 Se have been studied intensively in theory and/or experiment. Usually, 2D materials composed of group IV–VI elements show unprecedented TE performances, stemming from their low thermal conductivities, strong surface-phonon scattering, and high electronic transport abilities. − For example, the phosphorene-like SnSe monolayer, a typical layered material, possesses an intrinsic low thermal conductivity of 2.02 W/mK at room temperature . With outstanding electronic transport properties, a high ZT value can reach up to 3.27 for n-type doping at 700 K. Considering these facts, investigations of the TE performances of novel monolayers in group IV–VI materials still deserve to be explored in experiments and theory.…”

Section: Introductionmentioning

confidence: 99%

High Thermoelectric Performance of New Two-Dimensional IV–VI Compounds: A First-Principles Study

et al. 2019

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Based on first-principles calculations, we explore the electronic and phonon transport properties of a new-type two-dimensional (2D) hexagonal material XSe (X = Ge, Sn, and Pb), which can be prepared by atomic isovalent substitutions of the recently synthesized crystal Ge 4 Se 3 Te. Among them, 2D PbSe possesses a large Seebeck coefficient of ∼1150 μV/K and an ultralow lattice thermal conductivity of ∼0.50 W/mK at room temperature. Theoretical calculations prove that the antiparallel movements of the atoms could lead to the strong optical-acoustic phonon coupling with low values of acoustic group velocities of 0.81−2.03 km/s and large Gruneisen parameters of ∼4, which accordingly greatly suppresses the heat transport ability. Using our calculated transport parameters, large values of the thermoelectric (TE) figure of merit (ZT) of 1.76, 2.32, and 3.95 can be obtained at an effective temperature range (GeSe and SnSe at 700 K and PbSe at 500 K) under p-type doping for 2D GeSe, SnSe, and PbSe, respectively. Interestingly, after checking several series of 2D materials, we find that their lattice thermal conductivities are almost proportional to their values of the lowest optical phonon frequencies. Our work clearly shows the advantages of these novel 2D group-IV selenides as TE materials and may stimulate further experimental and theoretical studies in this field.

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“…It is vital to correctly calculate the electronic band structure and total density of states (TDOS) related to the thermoelectric properties of a semiconductor [ 37 , 38 ]. It is well known that the SOC effect [ 39 ] plays a crucial role in the electronic band structure of materials containing heavy elements such as Te, thus the SOC effect is taken into account in the calculations.…”

Section: Resultsmentioning

confidence: 99%

Biaxial Tensile Strain-Induced Enhancement of Thermoelectric Efficiency of α-Phase Se2Te and SeTe2 Monolayers

et al. 2021

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Thermoelectric (TE) materials can convert waste heat into electrical energy, which has attracted great interest in recent years. In this paper, the effect of biaxial-tensile strain on the electronic properties, lattice thermal conductivity, and thermoelectric performance of α-phase Se2Te and SeTe2 monolayers are calculated based on density-functional theory and the semiclassical Boltzmann theory. The calculated results show that the tensile strain reduces the bandgap because the bond length between atoms enlarges. Moreover, the tensile strain strengthens the scatting rate while it weakens the group velocity and softens the phonon model, leading to lower lattice thermal conductivity kl. Simultaneously, combined with the weakened kl, the tensile strain can also effectively modulate the electronic transport coefficients, such as the electronic conductivity, Seebeck coefficient, and electronic thermal conductivity, to greatly enhance the ZT value. In particular, the maximum n-type doping ZT under 1% and 3% strain increases up to six and five times higher than the corresponding ZT without strain for the Se2Te and SeTe2 monolayers, respectively. Our calculations indicated that the tensile strain can effectively enhance the thermoelectric efficiency of Se2Te and SeTe2 monolayers and they have great potential as TE materials.

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Thermoelectric Properties of Hexagonal M2C3 (M = As, Sb, and Bi) Monolayers from First-Principles Calculations

Cited by 25 publications

References 54 publications

Thermal Conductivity of Amorphous Materials

Thermal Conductivity of Amorphous Materials

High Thermoelectric Performance of New Two-Dimensional IV–VI Compounds: A First-Principles Study

Biaxial Tensile Strain-Induced Enhancement of Thermoelectric Efficiency of α-Phase Se2Te and SeTe2 Monolayers

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