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WSe2 nanoribbons: new high-performance thermoelectric materials
Kai-Xuan Chen1, Zhi-Yong Luo, Dong-Chuan Mo
1School of Chemical Engineering and Technology, Sun Yat-sen University, Guangzhou 510275, China. modongch@mail.sysu.edu.cn lvshsh@mail.sysu.edu.cn.
Physical Chemistry Chemical Physics : PCCP
|June 3, 2016
Summary
This study reveals that tungsten diselenide (WSe2) nanoribbons exhibit enhanced thermoelectric performance compared to monolayers. Armchair WSe2 nanoribbons show particular promise as thermoelectric materials due to their semiconductive properties and disordered edges.
Area of Science:
- Condensed Matter Physics
- Materials Science
- Nanotechnology
Background:
- Tungsten diselenide (WSe2) is a layered transition metal dichalcogenide with potential applications in electronics and energy harvesting.
- Understanding the transport properties of WSe2 nanostructures is crucial for designing advanced thermoelectric devices.
Purpose of the Study:
- To systematically investigate the ballistic transport properties of WSe2 nanoribbons.
- To explore the thermoelectric performance of WSe2 nanoribbons and compare it with monolayers.
- To understand the role of edge structure and passivation on the properties of WSe2 nanoribbons.
Main Methods:
- First-principles calculations were employed to simulate and analyze the electronic and thermoelectric properties.
- Ballistic transport properties were systematically investigated.
- The effects of edge structure (armchair vs. zigzag) and hydrogen passivation were studied.
Main Results:
- Zigzag WSe2 nanoribbons were found to be metallic, while armchair nanoribbons were mostly semiconductive.
- A significant enhancement in thermoelectric performance was observed in nanoribbons, particularly armchair ones, compared to monolayers.
- A maximum room-temperature thermoelectric figure of merit (ZT) of 2.2 was achieved for an armchair WSe2 nanoribbon.
- Disordered edges, due to dangling bonds, were identified as a contributing factor to the enhanced thermoelectric performance.
- Hydrogen passivation was found to stabilize edge atoms, enhance thermodynamic stability, and result in semiconductive armchair nanoribbons with band gaps around 1.3 eV.
Conclusions:
- Armchair WSe2 nanoribbons are promising candidates for thermoelectric applications.
- The disordered edge effect plays a crucial role in enhancing thermoelectric performance and warrants further investigation.
- Hydrogen passivation is an effective strategy for stabilizing WSe2 nanoribbons and tuning their electronic properties.
