Understanding the role of dopants in the thermoelectric properties of PbSe

Gayner, Chhatrasal; Das, Malay Kumar; Kar, Kamal K.

doi:10.3850/978-981-09-7519-7nbl16-rps-59

Cited by 41 publications

(65 citation statements)

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“…After harmonic and anharmonic IFCs were obtained, we ran ShengBTE with 15 × 15 × 15 and 12 × 12 × 12 q-point grids for the R3m and P 6 3 cm structures, respectively. Finally, the results of the thermal conductivity computations give for R3m-Bi 2 Te 3 a κ l =1.52 W/mK at 300 K, in comparison the experimental value for this structure is ∼2 W/mK 3,41 . For the P 6 3 cm-Bi 2 Te 3 phase, we find κ l =0.67 W/mK, and lower thermal conductivity is favorable for high-ZT materials.…”

Section: Resultsmentioning

confidence: 99%

Efficient technique for computational design of thermoelectric materials

Núñez-Valdez

Allahyari

Fan

et al. 2018

Computer Physics Communications

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Efficient thermoelectric materials are highly desirable, and the quest for finding them has intensified as they could be promising alternatives to fossil energy sources. Here we present a general first-principles approach to predict, in multicomponent systems, efficient thermoelectric compounds. The method combines a robust evolutionary algorithm, a Pareto multiobjective optimization, density functional theory and a Boltzmann semi-classical calculation of thermoelectric efficiency. To test the performance and reliability of our overall framework, we use the well-known system Bi2Te3-Sb2Te3.

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Section: Resultsmentioning

confidence: 99%

Efficient technique for computational design of thermoelectric materials

Núñez-Valdez

Allahyari

Fan

et al. 2018

Computer Physics Communications

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“…[1] Such interrelationships suggest that n needs to be compromised for high σ and S as well as low κ e (Figure 3a), making controlling n a crucial strategy to secure high ZT values. [2,4] Using PbSe [100] as an example, stoichiometric PbSe has low n, < 1 × 10 19 cm −3 , which leads to a high S but low σ, therefore, low S 2 σ and ZT. [2,4] Using PbSe [100] as an example, stoichiometric PbSe has low n, < 1 × 10 19 cm −3 , which leads to a high S but low σ, therefore, low S 2 σ and ZT.…”

Section: Wwwadvancedsciencenewscommentioning

confidence: 99%

“…[1][2][3][4][5] Solar cells, [6,7] wind driven generators, [8,9] and nuclear power plants [10,11] have been developed and shown reliable quality and sustainable future for power generation in the past several decades. [1][2][3][4][5] Solar cells, [6,7] wind driven generators, [8,9] and nuclear power plants [10,11] have been developed and shown reliable quality and sustainable future for power generation in the past several decades.…”

Section: Introductionmentioning

confidence: 99%

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High Performance Thermoelectric Materials: Progress and Their Applications

Yang

Chen

Dargusch

et al. 2017

Advanced Energy Materials

626

434

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Thermoelectric (TE) materials have the capability of converting heat into electricity, which can improve fuel efficiency, as well as providing robust alternative energy supply in multiple applications by collecting wasted heat, and therefore, assisting in finding new energy solutions. In order to construct high performance TE devices, superior TE materials have to be targeted via various strategies. The development of high performance TE devices can broaden the market of TE application and eventually boost the enthusiasm of TE material research. This review focuses on major novel strategies to achieve high‐performance TE materials and their applications. Manipulating the carrier concentration and band structures of materials are effective in optimizing the electrical transport properties, while nanostructure engineering and defect engineering can greatly reduce the thermal conductivity approaching the amorphous limit. Currently, TE devices are utilized to generate power in remote missions, solar–thermal systems, implantable or/wearable devices, the automotive industry, and many other fields; they are also serving as temperature sensors and controllers or even gas sensors. The future tendency is to synergistically optimize and integrate all the effective factors to further improve the TE performance, so that highly efficient TE materials and devices can be more beneficial to daily lives.

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“…These include superlattices [15], alloying [16], heavy doping [17], nanoporous materials [18][19][20], and nanograining [21,22]. One of the most widespread methods for the reduction of the thermal conductivity has been the use of nanoinclusions [23][24][25][26][27][28]. These cause scattering of short-wavelength phonons and can produce significant reductions in κ.…”

Section: Introductionmentioning

confidence: 99%

Thermoelectric power factor of nanocomposite materials from two-dimensional quantum transport simulations

2017

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Nanocomposites are promising candidates for the next generation of thermoelectric materials since they exhibit extremely low thermal conductivities as a result of phonon scattering on the boundaries of the various material phases. The nanoinclusions, however, should not degrade the thermoelectric power factor, and ideally should increase it, so that benefits to the ZT figure of merit can be achieved. In this work we employ the nonequilibrium Green's function quantum transport method to calculate the electronic and thermoelectric coefficients of materials embedded with nanoinclusions. For computational effectiveness we consider two-dimensional nanoribbon geometries, however, the method includes the details of geometry, electron-phonon interactions, quantization, tunneling, and the ballistic to diffusive nature of transport, all combined in a unified approach. This makes it a convenient and accurate way to understand electronic and thermoelectric transport in nanomaterials, beyond semiclassical approximations, and beyond approximations that deal with the complexities of the geometry. We show that the presence of nanoinclusions within a matrix material offers opportunities for only weak energy filtering, significantly lower in comparison to superlattices, and thus only moderate power factor improvements. However, we describe how such nanocomposites can be optimized to limit degradation in the thermoelectric power factor and elaborate on the conditions that achieve the aforementioned mild improvements. Importantly, we show that under certain conditions, the power factor is independent of the density of nanoinclusions, meaning that materials with large nanoinclusion densities which provide very low thermal conductivities can also retain large power factors and result in large ZT figures of merit.

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Understanding the role of dopants in the thermoelectric properties of PbSe

Cited by 41 publications

References 0 publications

Efficient technique for computational design of thermoelectric materials

Efficient technique for computational design of thermoelectric materials

High Performance Thermoelectric Materials: Progress and Their Applications

Thermoelectric power factor of nanocomposite materials from two-dimensional quantum transport simulations

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