Coexistence of size-dependent and size-independent thermal conductivities in phosphorene

Zhu, Liyan; Zhang, Gang; Li, Baowen

doi:10.1103/physrevb.90.214302

Cited by 219 publications

(200 citation statements)

References 54 publications

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“…[36] To make sure the method is also reliable in monolayer systems, lattice thermal conductivities of SiS, SiSe, black phosphorus (BP), and SnSe monolayers are comparably investigated. Our calculated thermal conductivities of BP and SnSe monolayers (see Table I) agree very well with previous calculations [29,35] using ShengBTE code, [33] in which modedependent phonon lifetimes are similarly calculated from the anharmonic third-order FCs. …”

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confidence: 79%

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Chemical Trends of Electronic Properties of Two-Dimensional Halide Perovskites and Their Potential Applications for Electronics and Optoelectronics

2016

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Current thermoelectric (TE) materials often have low performance or contain less abundant and/or toxic elements, thus limiting their large-scale applications. Therefore, new TE materials with high efficiency and low cost are strongly desirable. Here we demonstrate that, SiS and SiSe monolayers made from non-toxic and earth-abundant elements intrinsically have low thermal conductivities arising from their low-frequency optical phonon branches with large overlaps with acoustic phonon modes, which is similar to the state-of-the-art experimentally demonstrated material SnSe with a layered structure. Together with high thermal power factors due to their two-dimensional nature, they show promising TE performances with large figure of merit (ZT) values exceeding 1 or 2 over a wide range of temperatures. We establish some basic understanding of identifying layered materials with low thermal conductivities, which can guide and stimulate the search and study of other layered materials for TE applications.2 Thermoelectric materials have great potential for novel energy and environmental applications and have been extensively studied recently. The performance of a TE material is usually evaluated by the dimensionless figure of merit, which is denoted as ZT and defined as ZT = (S / ) , where S, σ, κ and T are the Seebeck coefficient, the electrical conductivity, the thermal conductivity (including both electronic contribution and lattice contribution ), and the average working temperature, respectively. [1][2][3][4] The product S σ is also known as the power factor (PF). To be an ideal TE material with high heat-to-electric conversion efficiency, a high ZT value, i.e., larger than unity, is required.Currently, two strategies are usually considered to enhance ZT of a TE material. One is to enhance the Seebeck coefficient or the PF using band structure engineering methods, [5] such as modifying the electronic density of states and Fermi energy through doping heteroatoms, reducing crystal symmetry to achieve high band edge degeneracy, [6][7][8] etc. The other is to reduce thermal conductivity using methods such as nanostructuring, [9][10][11][12][13][14][15][16][17][18][19][20][21] alloying, [14,[22][23][24][25][26] etc. These strategies have achieved significant progress in the past decade. However, most of now-existing TE materials, including PbTe, Bi 2 Te 3 and complex structure based TE materials, [3] strongly rely on heavy elements and/or rare-earth metals, which often have low abundance or are toxic, [3] thus limiting the large-scale employment of TE materials. Consequently, it will be of great importance to explore new TE materials not only with a high maximum ZT over a wide range of temperatures, but also made from non-toxic and earth-abundant elements.Recently, those materials with layered structures have shown such promise. As an experimentally demonstrated state-of-the-art thermoelectric material, SnSe has a simple layered structure similar to black phosphorus and only contains earth-abundant and non-toxic ...

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supporting

confidence: 79%

“…At room temperature or high, the lattice thermal conductivity is mainly governed by the anharmonic phonon-phonon scattering and can be expressed as: [33][34][35] …”

mentioning

confidence: 99%

Chemical Trends of Electronic Properties of Two-Dimensional Halide Perovskites and Their Potential Applications for Electronics and Optoelectronics

2016

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“…This unusual feature places borophene alongside another highly anisotropic new 2D compound, black phosphorene, and it may play an important role when heat dissipation issues are considered in the design of devices involving these materials. [20,26,27] …”

Section: Effect Of Corrected Dispersion On Thermal Conductivitymentioning

confidence: 99%

Physically founded phonon dispersions of few-layer materials and the case of borophene

Carrete

Lindsay

et al. 2016

Materials Research Letters

241

181

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By building physically sound interatomic force constants, we offer evidence of the universal presence of a quadratic phonon branch in all unstrained 2D materials, thus contradicting much of the existing literature. Through a reformulation of the interatomic force constants (IFCs) in terms of internal coordinates, we find that a delicate balance between the IFCs is responsible for this quadraticity. We use this approach to predict the thermal conductivity of Pmmn borophene, which is comparable to that of MoS 2 , and displays a remarkable in-plane anisotropy. These qualities may enable the efficient heat management of borophene devices in potential nanoelectronic applications. IMPACT STATEMENTThe newly found universality of quadratic dispersion will change the way 2D-material phonons are calculated. Predicted results for borophene shall become a fundamental reference for future research on this material. ARTICLE HISTORY

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“…The interactions up to the fourth nearest neighbors are considered when dealing with the anharmonic one. The phonon BTE method has already been used to estimate the lattice thermal conductivity of phosphorene [33,34,35] and phosphorene nanoribbons [36].…”

Section: Boltzmann Transport Theory For Phononmentioning

confidence: 99%

High thermoelectric performance can be achieved in black phosphorus

et al. 2016

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Few-layer black phosphorus has recently emerged as a promising candidate for novel electronic and optoelectronic device. Here we demonstrate by first-principles calculations and Boltzmann theory that, black phosphorus could also have potential thermoelectric applications and a fair ZT value of 1.1 can be achieved at elevated temperature. Moreover, such value can be further increased to 5.4 by substituting P atom with Sb atom, giving nominal formula of P 0.75 Sb 0.25 . Our theoretical work suggests that high thermoelectric performance can be achieved without using complicated crystal structure or seeking for low-dimensional systems.

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Coexistence of size-dependent and size-independent thermal conductivities in phosphorene

Cited by 219 publications

References 54 publications

Chemical Trends of Electronic Properties of Two-Dimensional Halide Perovskites and Their Potential Applications for Electronics and Optoelectronics

Chemical Trends of Electronic Properties of Two-Dimensional Halide Perovskites and Their Potential Applications for Electronics and Optoelectronics

Physically founded phonon dispersions of few-layer materials and the case of borophene

High thermoelectric performance can be achieved in black phosphorus

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