Thermoelectric properties of single-layered SnSe sheet

Wang, Fancy Qian; Zhang, Shunhong; Yu, Jiabing; Wang, Qian

doi:10.1039/c5nr03813h

Cited by 273 publications

(268 citation statements)

References 60 publications

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“…The 2D TE compounds simulated in this work have two kinds of crystal structures, including orthorhombic and hexagonal Guo et al, 2015;Sun et al, 2015;Wang et al, 2015). Figure 2A shows the orthorhombic crystal structure for compounds such as SnSe, SnS, GeSe, and GeS in the Pnma-phase (#62) (Tritsaris et al, 2013;Ding et al, 2015;Guo et al, 2015;Wang et al, 2015), and Figure 2B shows the hexagonal crystal structure for compounds such as SnSe2 and SnS2 in the P3m1-phase (#164) (Sava et al, 2006;Bauer Pereira et al, 2013;Sun et al, 2015).…”

Section: Computational Detailsmentioning

confidence: 99%

“…Figure 2A shows the orthorhombic crystal structure for compounds such as SnSe, SnS, GeSe, and GeS in the Pnma-phase (#62) (Tritsaris et al, 2013;Ding et al, 2015;Guo et al, 2015;Wang et al, 2015), and Figure 2B shows the hexagonal crystal structure for compounds such as SnSe2 and SnS2 in the P3m1-phase (#164) (Sava et al, 2006;Bauer Pereira et al, 2013;Sun et al, 2015). For each simulation, only one layer was considered, where the number of atoms per primitive cell is 4 for the orthorhombic crystal structure and 3 for the hexagonal crystal structure.…”

Section: Computational Detailsmentioning

confidence: 99%

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First-Principles Calculations of Thermoelectric Properties of IV–VI Chalcogenides 2D Materials

et al. 2017

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A first-principles study using density functional theory and Boltzmann transport theory has been performed to evaluate the thermoelectric (TE) properties of a series of single-layer 2D materials. The compounds studied are SnSe, SnS, GeS, GeSe, SnSe2, and SnS2, all of which belong to the IV-VI chalcogenides family. The first four compounds have orthorhombic crystal structures, and the last two have hexagonal crystal structures. Solving a semi-empirical Boltzmann transport model through the BoltzTraP software, we compute the electrical properties, including Seebeck coefficient, electrical conductivity, power factor, and the electronic thermal conductivity, at three doping levels corresponding to 300 K carrier concentrations of 10 . The spin orbit coupling effect on these properties is evaluated and is found not to influence the results significantly. First-principles lattice dynamics combined with the iterative solution of phonon Boltzmann transport equations are used to compute the lattice thermal conductivity of these materials. It is found that these materials have narrow band gaps in the range of 0.75-1.58 eV. Based on the highest values of figure-of-merit ZT of all the materials studied, we notice that the best TE material at the temperature range studied here (300-800 K) is SnSe.

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Section: Computational Detailsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

First-Principles Calculations of Thermoelectric Properties of IV–VI Chalcogenides 2D Materials

et al. 2017

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“…Bulk SnSe is especially a robust thermoelectric material with an unprecedented ZT of 2.6 at 973 K along the b axis due to ultralow thermal conductivity 12,13 . Like other layered materials, 2D SnSe has been recently synthesized 14,15 , which is reported to be a promising 2D semiconductor 16 , and the thermoelectric transport has been also investigated 17 . Besides 2D SnSe, the optical and piezoelectric properties of orthorhombic group IV-VI monolayers AB (A=Ge and Sn; B=S and Se) have been also studied [18][19][20] .…”

Section: Introductionmentioning

confidence: 99%

Thermoelectric properties of orthorhombic group IV–VI monolayers from the first-principles calculations

Guo

Wang

2017

Journal of Applied Physics

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Two-dimensional (2D) materials may have potential applications in thermoelectric devices. In this work, we systematically investigate the thermoelectric properties of orthorhombic group IV-VI monolayers AB (A=Ge and Sn; B=S and Se) by the first-principles calculations and semiclassical Boltzmann transport theory. The spin-orbit coupling (SOC) is included to investigate their electronic transport, which produces observable effects on power factor, especially for n-type doping. According to calculated ZT , the four monolayers exhibit diverse anisotropic thermoelectric properties, although they have similar hinge-like crystal structure. The GeS along zigzag and armchair directions shows the strongest anisotropy, while SnS and SnSe show mostly isotropic efficiency of thermoelectric conversion, which can be understood by the strength of anisotropy of their respective power factor, electronic and lattice thermal conductivities. Calculated results show that ZT for different carriers of n-and p-type has little difference for GeS, SnS and SnSe. It is found that GeSe, SnS and SnSe show better thermoelectric performance compared to GeS in n-type doping, and SnS and SnSe exhibit higher efficiency of thermoelectric conversion in p-type doping. Compared to a lot of 2D materials, orthorhombic group IV-VI monolayers AB (A=Ge and Sn; B=S and Se) may possess better thermoelectric performance due to higher power factor and lower thermal conductivity. Our work would be beneficial to further experimental study.

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“…In addition to the above properties, S and F dopants are being explored to make graphene magnetic [10,[52][53][54][55], while N dopants are expected to provide much higher enhancements in quantum capacitance without compromising electrical conductivity [28]. Similar to Bi 2 Te 3 , defects in other layered systems such as SnSe and TaSe 2 could be engineered to achieve better thermoelectric performance [56][57][58][59][60][61][62]. Although this chapter presented only some examples of defects in 2D materials, the same concepts also hold true for other 2D materials such as MoS 2 , WS 2 , and BN.…”

Section: Discussionmentioning

confidence: 99%

Defect Engineered 2D Materials for Energy Applications

Mallineni¹,

Bhattacharya²,

Liu³

et al. 2016

Two-Dimensional Materials - Synthesis, Characterization and Potential Applications

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Two-dimensional (2D) materials display unique properties that could be useful for many applications ranging from electronics and optoelectronics to catalysis and energy storage. Entropically necessary defects are inevitably present in 2D materials in the form of vacancies and grain boundaries. Additional defects, such as dopants, may be intentionally introduced to tune the electronic structure of 2D materials. While defects are often perceived as performance limiters, the presence of defects and dopants in 2D materials results in new electronic states to endow unique functionalities that are otherwise not possible in the bulk. In this chapter, we review defect-induced phenomena in 2D materials with some examples demonstrating the relevance of defects in electronic and energy applications. In particular, we present how the (i) N-dopant configuration in graphene changes the electron-phonon interactions, (ii) zigzag defects and edges in graphene increase the quantum capacitance to improve energy density of graphene-based supercapacitors, and (iii) charged grain boundaries in exfoliated Bi 2 Te 3 preferentially scatter low-energy electrons and holes to enhance the thermoelectric performance.

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Thermoelectric properties of single-layered SnSe sheet

Cited by 273 publications

References 60 publications

First-Principles Calculations of Thermoelectric Properties of IV–VI Chalcogenides 2D Materials

First-Principles Calculations of Thermoelectric Properties of IV–VI Chalcogenides 2D Materials

Thermoelectric properties of orthorhombic group IV–VI monolayers from the first-principles calculations

Defect Engineered 2D Materials for Energy Applications

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