纤锌矿氧化锌纳米薄膜热导率的数值模拟研究

Numerical Simulation of Thermal Conductivity of the Wurtzite Zinc Oxide Nanometer Thin Film

氧化锌薄膜是一种宽禁带化合物半导体材料,其在光电子器件、压电器件、太阳能电池、气敏传感器等领域有着广泛的应用.采用非平衡分子动力学方法,选取微正则系综,利用Buckingham势函数,模拟了纤锌矿型氧化锌薄膜在z方向的热导率.模拟结果表明:薄膜厚度在15.593~31.2096 nm的氧化锌薄膜在温度为300 K时,其薄膜热导率的范围为0.870575~1.52165 W/(m·K),明显小于对应的大体积氧化锌的实验值,并且氧化锌薄膜的热导率随着薄膜的厚度的增加而增加,具有明显的尺寸效应.

Zinc Oxide thin film is a wide band gap compound semiconductor material. It has wide applications in optoelectronic devices,piezoelectric devices,solar cells,gas sensors and other fields. By using non-equilibrium molecular dynamics method,the micro canonical ensemble,using the Buckingham potential function,the thermal conductivity of wurtzite type Zinc Oxide film in the Z direction is simulated.The simulation results show that the thickness of the film in the film is 15. 593 nm to 31. 2096 nm in Zinc Oxide when the temperature is 300 K,the thermal conductivity of thin films is in the range of 0. 870575 to1. 52165 W/（ m· K）,which is significantly lower than the large volume of Zinc Oxide and Zinc Oxide experimental value,thermal conductivity rate of the film increased with the increase of the thickness of the film,has a significant size effect.