Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 20, Issue 23, Pages 15736-15745Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8cp02322k
Keywords
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Funding
- National Natural Science Foundation of China [11774238, 11504240]
- Shenzhen Natural Science Foundation [JCYJ201503241 40036832]
- Shenzhen Key Lab Fund [20170228105421966]
- Shanxi [1331KSC]
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The experimental synthesis and characterization of enigmatic triangulene were reported for the first time recently. Based on this enigmatic molecule, we proposed a triangulene-based molecular junction and presented first principles calculations to investigate the electron and phonon thermoelectric transport properties. Numerical results show that the spin polarized electric transport properties of the triangulene-based molecular junction can be adjusted effectively by bias voltage and gate voltage. Through varying the gate voltage applied on the triangulene molecule, the system can exhibit a perfect spin filter effect. When a temperature gradient is applied between the two leads, spin up current and spin down current flow along opposite directions in the system simultaneously. Thus pure spin current can be obtained on a large scale by changing the temperature, temperature gradient, and gate voltage. When the phonon vibration effect is considered in thermal transport, the figure of merit is suppressed distinctively especially when the temperature is within the 10 K < T < 100 K range. More importantly, a large spin figure of merit can be achieved accompanied by a small charge figure of merit by adjusting the temperature, gate voltage and chemical potential in a wide range, which indicates a favorable application prospect of the triangulene-based molecular junction as a spin calorigenic device.
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