<i>Ab initio</i>study of electron-phonon interaction in phosphorene

Liao, Bolin; Zhou, Jiawei; Qiu, Bo; Dresselhaus, M. S.; Chen, Gang

doi:10.1103/physrevb.91.235419

Cited by 203 publications

(185 citation statements)

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“…Our results for black-P are comparable with those previously reported by Liao et al [37]. On the other hand, quite efficient thermoelectric properties, even at moderate temperatures, are predicted for the blue-P structure, which suggest that blue-P is a strong candidate for future twodimensional thermoelectric applications.…”

Section: Introductionsupporting

confidence: 82%

“…In addition, a remarkable increase in the Seebeck coefficient and electrical conductivity of black-P with strain induced band convergence, which leads to a maximum room temperature ZT value ∼2.1 [36] have also been reported using the same method. However, as a result of first-principles calculations, Liao et al have revealed that the maximum room temperature ZT value is only around ∼0.06 [37]. On the other hand, the relatively high performance might be expected from blue-P and therefore it is worthwhile to shed light on its thermoelectric properties, as well.…”

Section: Introductionmentioning

confidence: 99%

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Promising thermoelectric properties of phosphorenes

Sevik

Sevinçli

2016

Nanotechnology

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Electronic, phononic, and thermoelectric transport properties of single layer black-and bluephosphorene structures are investigated with first-principles based ballistic electron and phonon transport calculations employing hybrid functionals. The maximum values of room temperature thermoelectric figure of merit, ZT corresponding to armchair and zigzag directions of blackphosphorene, ∼0.5 and ∼0.25, are calculated as rather smaller than those obtained with firstprinciples based semiclassical Boltzmann transport theory calculations. On the other hand, the maximum value of room temperature ZT of blue-phosphorene is predicted to be substantially high and remarkable values as high as 2.5 are obtained for elevated temperatures. Besides the fact that these figures are obtained at the ballistic limit, our findings mark the strong possibility of high thermoelectric performance of blue-phosphorene in new generation thermoelectric applications.

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Section: Introductionsupporting

confidence: 82%

Section: Introductionmentioning

confidence: 99%

Promising thermoelectric properties of phosphorenes

Sevik

Sevinçli

2016

Nanotechnology

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“…Direct calculations of the intrinsic electron-phonon scattering based on full electron and phonon dispersions have been realised only in the recent years. 79,80 The inverse relaxation time for an electron state at k being scattered by a phonon q can be written as,…”

Section: Manipulation Of Carrier Scatteringmentioning

confidence: 99%

On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective

et al. 2016

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During the last two decades, we have witnessed great progress in research on thermoelectrics. There are two primary focuses. One is the fundamental understanding of electrical and thermal transport, enabled by the interplay of theory and experiment; the other is the substantial enhancement of the performance of various thermoelectric materials, through synergistic optimisation of those intercorrelated transport parameters. Here we review some of the successful strategies for tuning electrical and thermal transport. For electrical transport, we start from the classical but still very active strategy of tuning band degeneracy (or band convergence), then discuss the engineering of carrier scattering, and finally address the concept of conduction channels and conductive networks that emerge in complex thermoelectric materials. For thermal transport, we summarise the approaches for studying thermal transport based on phonon-phonon interactions valid for conventional solids, as well as some quantitative efforts for nanostructures. We also discuss the thermal transport in complex materials with chemical-bond hierarchy, in which a portion of the atoms (or subunits) are weakly bonded to the rest of the structure, leading to an intrinsic manifestation of part-crystalline part-liquid state at elevated temperatures. In this review, we provide a summary of achievements made in recent studies of thermoelectric transport properties, and demonstrate how they have led to improvements in thermoelectric performance by the integration of modern theory and experiment, and point out some challenges and possible directions. INTRODUCTION Thermoelectric (TE) materials are materials that can generate useful electric potentials when subjected to a temperature gradient (known as the Seebeck effect). Conversely, they also transfer heat against the temperature gradient when a current is driven against this potential (known as the Peltier effect). They are promising energy materials with many applications, such as waste heat harvesting, radioisotope TE power generation, and solid state Peltier refrigeration, all of which are driving growing research interest. A key challenge is to improve the TE properties in order to obtain more efficient energy conversion and in turn enable new practical applications. Good TE materials must have excellent electrical transport properties, measured by the TE power factor ( = S 2 σ, where S is the Seebeck coefficient and σ is the electrical conductivity), and also a very low thermal conductivity κ (composed of the electronic contribution κ e , the lattice contribution κ L , and the bipolar contribution κ bi ). Combining the two aspects gives us the dimensionless figure of merit ZT,

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“…16 On the theoretical side, a detailed understanding of the carrier transport dynamics is yet to be achieved with the calculated ML electron mobilities ranging widely from 170 cm 2 /Vs to over 1000 cm 2 /Vs in the literature. [17][18][19] A careful analysis, particularly on the crucial carrier-phonon interactions, is evidently called for.…”

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confidence: 99%

Highly anisotropic electronic transport properties of monolayer and bilayer phosphorene from first principles

Jin

Mullen

Kim

2016

Applied Physics Letters

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The intrinsic carrier transport dynamics in phosphorene is theoretically examined.Utilizing a density functional theory treatment, the low-field mobility and the saturation velocity are characterized for both electrons and holes in the monolayer and bilayer structures. The analysis clearly elucidates the crystal orientation dependence manifested through the anisotropic band structure and the carrier-phonon scattering rates. In the monolayer, the hole mobility in the armchair direction is estimated to be approximately five times larger than in the zigzag direction at room temperature (460 cm 2 /Vs vs. 90 cm 2 /Vs). The bilayer transport, on the other hand, exhibits a more modest anisotropy with substantially higher mobilities (1610 cm 2 /Vs and 760 cm 2 /Vs, respectively). The calculations on the conduction-band electrons indicate a comparable dependence while the characteristic values are generally smaller by about a factor of two. The variation in the saturation velocity is found to be less pronounced.With the anticipated superior performance and the diminished anisotropy, few-layer phosphorene offers a promising opportunity particularly in p-type applications.

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Ab initiostudy of electron-phonon interaction in phosphorene

Cited by 203 publications

References 70 publications

Promising thermoelectric properties of phosphorenes

Promising thermoelectric properties of phosphorenes

On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective

Highly anisotropic electronic transport properties of monolayer and bilayer phosphorene from first principles

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