期刊
PHYSICAL REVIEW B
卷 90, 期 8, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.90.085433
关键词
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资金
- National Key Basic Research [2011CBA00111]
- National Nature Science Foundation of China [11274311]
- Joint Funds of the National Natural Science Foundation of China
- Chinese Academy of Sciences' Large-Scale Scientific Facility [U1232139]
- Anhui Provincial Natural Science Foundation [1408085MA11]
- China Postdoctoral Science Foundation [2014M550352]
The newly emerging monolayer phosphorene was recently predicted to be a promising thermoelectric material. In this work, we propose to further enhance the thermoelectric performance of phosphorene using the strain-induced band convergence. The effect of the uniaxial strain on the thermoelectric properties of phosphorene was investigated by using the first-principles calculations combined with the semiclassical Boltzmann theory. When the zigzag-direction strain is applied, the Seebeck coefficient and electrical conductivity in the zigzag direction can simultaneously be greatly enhanced at the critical strain of 5%, at which the band convergence is achieved. The largest ZT value of 1.65 at 300 K is then conservatively estimated by using the bulk lattice thermal conductivity. When the armchair-direction strain of 8% is applied, the room-temperature ZT value can reach 2.12 in the armchair direction of phosphorene. Our results indicate that strain-induced band convergence could be an effective method to enhance the thermoelectric performance of phosphorene.
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