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利用Landauer-Bttiker公式对金属导线/单臂纳米碳管/金属导线结构的热电传输进行理论计算.在有限温度梯度下,利用迭代法计算非线性热电势和热电导,研究表明,热电势和热电导与系统电子的传输行为密切相关,热电势随系统化学势的变化而振荡,且可为正也可为负值,这种行为完全依赖于电子电导的变化.研究结果对分子器件热传输的实际应用有意义.
The theory of Landauer-Böttiker formula is used to calculate the thermoelectricity of metal wire / single-arm carbon nanotube / metal wire structure.Under the finite temperature gradient, the iterative method is used to calculate the nonlinear thermoelectric power and the thermal conductivity.The results show that the thermoelectric power And the thermal conductivity are closely related to the transmission of the system electrons. The thermoelectric power potential oscillates with the change of the system chemical potential and can be positive or negative, and this behavior completely depends on the change of electron conductance. The practical application of transmission makes sense.