KMC模拟活性剂作用下的薄膜外延生长

Kinetic Monte Carlo Simulation of Thin Film Epitaxial Growth with Surfactants

运用动力学蒙特卡罗方法模拟了两种原子组成的薄膜外延生长时的形貌，给出了一种原子作为活性剂时的同质外延生长情况，从动力学角度模拟了表面活性剂向上漂浮的行为，模拟结果发现，在原子间结合能满足Eaa〉EBB〉EAB时，在基底上先沉积少量活性剂原子薄膜更趋于向层状模式生长；温度越高，活性剂原子越容易与沉积原子发生交换，薄膜表面更加光滑平整。同时，也发现活性剂原子的漂浮行为对温度有一个敏感的临界温度，大于这个温度时，活性剂原子呈现漂浮行为。

Using Kinetic Monte Carlo method to simulate the morphology of epitaxial growth thin fihn composed of two atoms, Homoepitaxlal growth conditions with one atom as the active agent were given and the upward floating behavior were simulaled fi＇om the dynamic point of view. The results indicated that under the binding energy EAA〉EBB〉EAB between atoms, the fihn tends to be more layered mode growth with the snlall amount of active agent on substrate.With the intreas, of growth temperature, the exchange between the active agents atoms and deposited atoms became more easy and the fihn surface became more smooth. In addition, the simulation shows that there is a sensitive temperature, above the lemperature the surfactant atoms appear floating behavior.