Lone pair electrons minimize lattice thermal conductivity

2013 ◽  
Vol 6 (2) ◽  
pp. 570-578 ◽  
Author(s):  
Michele D. Nielsen ◽  
Vidvuds Ozolins ◽  
Joseph P. Heremans
Keyword(s):  
Thermal Conductivity ◽  
Lattice Thermal Conductivity ◽  
Lone Pair ◽  
Lone Pair Electrons

Promising thermoelectric materials of Cu3VX4 (X=S, Se, Te): A Cu-V-X framework plus void tunnels

2019 ◽  
Vol 30 (08) ◽  
pp. 1950045
Author(s):  
Xiao-Peng Liu ◽  
Zhen-Zhen Feng ◽  
Shu-Ping Guo ◽  
Yi Xia ◽  
Yongsheng Zhang
Keyword(s):  
Crystal Structure ◽  
Thermal Conductivity ◽  
First Principles ◽  
High Performance ◽  
Lattice Thermal Conductivity ◽  
Lone Pair ◽  
Heusler Compounds ◽  
Filled Skutterudites ◽  
Structure Result ◽  
Lone Pair Electrons

Skutterudites and half-Heusler compounds are well-studied promising thermoelectric (TE) materials due to favorable electrical properties. However, their intrinsic lattice thermal conductivities are so high that various methodologies have been developed to decrease them. Based on our first-principles phonon calculations, we find that thermodynamically stable Cu3VX4 ([Formula: see text], Se, Te) compounds exhibit good thermoelectric properties due to their special crystal structure (a Cu-V-X framework plus large void tunnels). The mechanically stable framework is the favorite pathway for the carrier conduction, which induces high electrical conductivity and power factor (comparative to those of filled-skutterudites and half-Heusler systems). Moreover, the void tunnels in the crystal structure result in unsaturated coordinations at the X sites and corresponding lone-pair electrons, which lower the lattice thermal conductivity. The calculated intrinsic lattice thermal conductivity of Cu3VX4 is much lower than those of the well-studied skutterudites and half-Heusler compounds. Thus, the maximum ZT values approach 1.6 (at 900[Formula: see text]K, [Formula: see text][Formula: see text][Formula: see text]) and 1.2 (at 1000[Formula: see text]K, [Formula: see text][Formula: see text][Formula: see text]) for the p- and n-type Cu3VTe4 compounds, respectively. Our work provides not only distinctive high-performance TE materials (Cu3VX4), but also a guideline for future promising thermoelectric discoveries.

Lone-Pair Electrons Do Not Necessarily Lead to Low Lattice Thermal Conductivity: An Exception of Two-Dimensional Penta-CN2

2018 ◽  
Vol 9 (10) ◽  
pp. 2474-2483 ◽  
Author(s):  
Huimin Wang ◽  
Guangzhao Qin ◽  
Zhenzhen Qin ◽  
Guojian Li ◽  
Qiang Wang ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Lattice Thermal Conductivity ◽  
Lone Pair ◽  
Two Dimensional ◽  
Lone Pair Electrons

scholarly journals The impact of lone-pair electrons on the lattice thermal conductivity of the thermoelectric compound CuSbS2

2017 ◽  
Vol 5 (7) ◽  
pp. 3249-3259 ◽  
Author(s):  
Baoli Du ◽  
Ruizhi Zhang ◽  
Kan Chen ◽  
Amit Mahajan ◽  
Mike J. Reece
Keyword(s):  
Crystal Structure ◽  
Thermal Conductivity ◽  
Lattice Thermal Conductivity ◽  
Lone Pair ◽  
Low Thermal Conductivity ◽  
Lone Pair Electrons ◽  
The Impact

The discovery and design of compounds with intrinsically low thermal conductivity, especially compounds with a special bonding nature and stable crystal structure, is a new direction to broaden the scope of potential thermoelectric (TE) materials.

Synergistic optimization of carrier transport and thermal conductivity in Sn-doped Cu2Te

2018 ◽  
Vol 6 (39) ◽  
pp. 18928-18937 ◽  
Author(s):  
Yuchong Qiu ◽  
Ying Liu ◽  
Jinwen Ye ◽  
Jun Li ◽  
Lixian Lian
Keyword(s):  
Thermal Conductivity ◽  
Fermi Level ◽  
Carrier Concentration ◽  
Power Factor ◽  
Carrier Transport ◽  
Lone Pair ◽  
Thermoelectric Performance ◽  
Degenerate Semiconductors ◽  
Lone Pair Electrons

Doping Sn into the Cu2Te lattice can synergistically enhance the power factor and decrease thermal conductivity, leading to remarkably optimized zTs. The lone pair electrons from the 5s orbital of Sn can increase the DOS near the Fermi level of Cu2Te to promote PF and reduce κe by decreasing the carrier concentration. This study explores a scalable strategy to optimize the thermoelectric performance for intrinsically highly degenerate semiconductors.

Bournonite PbCuSbS3: Stereochemically Active Lone-Pair Electrons that Induce Low Thermal Conductivity

ChemPhysChem ◽  
2015 ◽  
Vol 16 (15) ◽  
pp. 3264-3270 ◽  
Author(s):  
Yongkwan Dong ◽  
Artem R. Khabibullin ◽  
Kaya Wei ◽  
James R. Salvador ◽  
George S. Nolas ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Lone Pair ◽  
Low Thermal Conductivity ◽  
Lone Pair Electrons

Efficacy of lone-pair electrons to engender ultralow thermal conductivity

2016 ◽  
Vol 111 ◽  
pp. 49-53 ◽  
Author(s):  
Baoli Du ◽  
Kan Chen ◽  
Haixue Yan ◽  
Michael J. Reece
Keyword(s):  
Thermal Conductivity ◽  
Lone Pair ◽  
Lone Pair Electrons
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