Journal ArticleDOI
Valence band engineering and thermoelectric performance optimization in SnTe by Mn-alloying via a zone-melting method
Jun He,Jun He,Xiaojian Tan,Jingtao Xu,Guo-Qiang Liu,Hezhu Shao,Yajie Fu,Xue Wang,Liu Zhu,Jiaqiang Xu,Haochuan Jiang,Jun Jiang +11 more
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TLDR
In this paper, the authors show that zone-melted SnTe systems with additional Mn (1−7 mol%) can control the hole concentration by reducing the Sn vacancies, and modulate the electronic band structure by increasing the band gap and decreasing the energy separation between the light and heavy hole valence bands.Abstract:
Tin telluride (SnTe) has recently attracted lots of interest due to its potential thermoelectric application as a lead-free rock-salt analogue of PbTe. However, pristine SnTe samples have high hole concentration due to the presence of intrinsic Sn vacancies, and shows a low Seebeck coefficient and high electrical thermal conductivity, resulting in poor thermoelectric performance. In this report, we show that zone-melted SnTe systems with additional Mn (1–7 mol%) can control the hole concentration by reducing the Sn vacancies, and modulate the electronic band structure by increasing the band gap and decreasing the energy separation between the light and heavy hole valence bands. Therefore, alloying with additional Mn enhances the contribution of the heavy hole valence band and significantly improves the Seebeck coefficient in SnMnxTe with the highest value of ∼270 μV K−1. A record power factor of 31.9 μW cm−1 K−2 has been obtained at 820 K. The maximum thermoelectric figure of merit ZT of ∼1.25 is found at 920 K for the high quality crystalline ingot of p-type SnMn0.07Te.read more
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Rationally Designing High-Performance Bulk Thermoelectric Materials
TL;DR: This review describes the recent advances in designing high-performance bulk thermoelectric materials and highlights the decoupling of the electron and phonon transport through coherent interface, matrix/precipitate electronic bands alignment, and compositionally alloyed nanostructures.
Journal ArticleDOI
Promoting SnTe as an Eco-Friendly Solution for p-PbTe Thermoelectric via Band Convergence and Interstitial Defects
Wen Li,Linglang Zheng,Binghui Ge,Siqi Lin,Xinyue Zhang,Zhiwei Chen,Yunjie Chang,Yanzhong Pei +7 more
TL;DR: A combination of band convergence and interstitial defects, each of which enables a ≈150% increase in the peak zT, successfully accumulates the zT enhancements to be ≈300% (zT up to 1.6) without involving any toxic elements.
Journal ArticleDOI
Eco-Friendly SnTe Thermoelectric Materials: Progress and Future Challenges
TL;DR: In this article, the authors highlight the key strategies to enhance the thermoelectric performance of tin telluride (SnTe) materials through band engineering, carrier concentration optimization, synergistic engineering, and structure design.
Journal ArticleDOI
Enhanced Thermoelectric Properties in the Counter-Doped SnTe System with Strained Endotaxial SrTe
Li-Dong Zhao,Xiao Zhang,Haijun Wu,Haijun Wu,Gangjian Tan,Yanling Pei,Yu Xiao,Cheng Chang,Di Wu,Hang Chi,Lei Zheng,Shengkai Gong,Ctirad Uher,Jiaqing He,Mercouri G. Kanatzidis +14 more
TL;DR: enhanced thermoelectric performance in SnTe, where significantly improved electrical transport properties and reduced thermal conductivity were achieved simultaneously are reported, suggesting that SnTe is a robust candidate for medium-temperature thermoelectedric applications.
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The origin of low thermal conductivity in Sn1−xSbxTe: phonon scattering via layered intergrowth nanostructures
TL;DR: In this article, the formation of synthetic nanostructures by matrix encapsulation is one of the important strategies for thermal conductivity reduction through phonon scattering, and the reduction of lattice thermal conductivities near the theoretical minimum limit, κmin, in SnTe via spontaneous formation of nanodomains of the Sb-rich layered intergrowth SnmSb2nTe3n+m compounds.
References
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Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Projector augmented-wave method
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Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
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Ab initio molecular dynamics for liquid metals.
Georg Kresse,Jürgen Hafner +1 more
TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.