Theoretical study of thermoelectric properties of MoS_2

• 作 者: 郭怀红 杨腾 陶鹏 张志东
• 机 构: Shenyang National Laboratory for Materials Science, Institute of Metal Research and International Ce
• 出 处: Chinese Physics B
• 发表日期: 2014年01期
• 关键词: doping conduction decoupling anisotropy systematically preferred counterpart fig

We systematically studied the thermoelectric properties of MoS2 with doping based on the Boltzmann transport theory and first-principles calculations. We obtained an optimal doping region(around 1019cm 3) for thermoelectric properties along in-plane and cross-plane directions. MoS2in the optimal doping region has a vanishingly small anisotropy of thermopower possibly due to the decoupling of in-plane and cross-plane conduction channels, but big anisotropies of electrical conductivity σ and electronic thermal conductivity κearising from the anisotropic electronic scattering time. The κeis comparable to the lattice counterpart κlin the plane, while κldominates over κeacross the plane. The figure of merit ZT can reach 0.1 at around 700 K with in-plane direction preferred by doping.

We systematically studied the thermoelectric properties of MoS2 with doping based on the Boltzmann transport theory and first-principles calculations. We obtained an optimal doping region (around 1019 cm 3) for thermoelectric properties along in-plane and cross-plane directions. MoS2in the optimal doping region has a vanishingly small anisotropy of thermopower possibly due to the decoupling of in-plane and cross-plane conduction channels, but a big anisotropies of electrical conductivity σ and electronic thermal conductivity κ earising from the anisotropic electron scattering time. The κeis comparable to the lattice counterpart κlin the plane, while κldominates over κeacross the plane. The figure of merit ZT can reach 0.1 at around 700 K with in-plane direction preferred by doping.