基于非平衡分子动力学的氧化锌薄膜热导率的模拟

Simulation of thermal conductivity of zinc oxide thin films based on unbalanced molecular dynamics

氧化锌薄膜是在微电子领域有着广泛应用的半导体材料,其导热特性对微电子器件的性能有重要影响.采用非平衡(NEMD)分子动力学方法和优化的Buckingham势函数对纤锌矿氧化锌纳米薄膜热导率进行数值模拟.模拟结果表明:室温下厚度范围在29.15～45.81 nm之间的氧化锌薄膜热导率数值在0.909 95～1.251 26 W/(m·k)之间,具有明显的尺寸效应;当系统温度从100 k升高到500 k时,薄膜热导率下降趋势明显.该文所研究的内容在氧化锌纳米薄膜热传导领域具有一定的实际应用价值.

Zinc oxide film is a semiconductor material widely used in the field of microelectronics,and its thermal conductivity has an important influence on the performance of microelectronic devices.The non-equilibrium (NEMD) molecular dynamics method and the optimized Buckingham potential function were used to numerically simulate the thermal conductivity of wurtzite zinc oxide nanofilm.The simulation results show that the thermal conductivity of the zinc oxide film with a thickness ranging from 29.15to 45.81 nm at room temperature is between 0.90995 and 1.25126W/(m·k),which has a significant size effect;When the system temperature is raised from 100k to 500k,the thermal conductivity of the film decreases.The research content in this paper has certain practical application value in the field of thermal conduction of zinc oxide nanofilm.