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.

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.

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

Intrinsically low thermal conductivity in a p-type semiconductor SrOCuBiSe2 with a [SrO]-intercalated CuBiSe2 structure

2020 ◽  
Vol 56 (31) ◽  
pp. 4356-4359 ◽  
Author(s):  
Mengjia Luo ◽  
Kejun Bu ◽  
Xian Zhang ◽  
Jian Huang ◽  
Ruiqi Wang ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Lone Pair ◽  
Dual Effect ◽  
Low Thermal Conductivity ◽  
Type Semiconductor ◽  
P Type ◽  
Lone Pair Electrons

An intrinsically low thermal conductivity is observed in a new p-type semiconductor SrOCuBiSe2 which combines the dual effect of Bi 6s2 lone-pair electrons and rattling vibration of Cu atoms.

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

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

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.

scholarly journals Silver vacancy concentration engineering leading to the ultralow lattice thermal conductivity and improved thermoelectric performance of Ag1-xInTe2

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Yaqiong Zhong ◽  
Yong Luo ◽  
Xie Li ◽  
Jiaolin Cui
Keyword(s):  
Crystal Structure ◽  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
Point Defects ◽  
Lattice Thermal Conductivity ◽  
Vacancy Concentration ◽  
Antisite Defect ◽  
Thermoelectric Performance ◽  
Callaway Model

AbstractAgInTe2 compound has not received enough recognition in thermoelectrics, possibly due to the fact that the presence of Te vacancy (VTe) and antisite defect of In at Ag site (InAg) degrades its electrical conductivity. In this work, we prepared the Ag1-xInTe2 compounds with substoichiometric amounts of Ag and observed an ultralow lattice thermal conductivity (κL = 0.1 Wm−1K−1) for the sample at x = 0.15 and 814 K. This leads to more than 2-fold enhancement in the ZT value (ZT = 0.62) compared to the pristine AgInTe2. In addition, we have traced the origin of the untralow κL using the Callaway model. The results attained in this work suggest that the engineering of the silver vacancy (VAg) concentration is still an effective way to manipulate the thermoelectric performance of AgInTe2, realized by the increased point defects and modified crystal structure distortion as the VAg concentration increases.

Sign in / Sign up

Export Citation Format

Share Document