表面化学修饰对氧化锌纳米线电子性质的影响

通过第一性原理密度泛函理论计算,系统研究了在对不同尺寸0001]ZnO纳米线的{0110}侧面进行化学修饰(存在悬挂键、完全氢钝化、完全氟化)时所引起的纳米线电子性质的变化情况.结果表明,相比较于量子限制效应,表面化学修饰对ZnO纳米线电子结构的影响更加强烈,而纳米线带隙的具体变化趋势则与修饰原子的种类有关.并进一步讨论了产生这种变化的物理机制.

Surface Chemical Control of the Electronic Structure of ZnO Nanowires

The modification of the electronic structure of ZnO nanowires for different sizes and different surface coverage(free surfaces,fully hydrogenated surfaces,fully fluorinated surfaces) has been systematically studied using gradient-corrected density-functional theory.The surface chemistry is shown to have strong effects,comparable to that of quantum confinement,on the band structure of ZnO nanowires.Electronic structrue analysis reveals the primary cause of the band gap change is the suppression of surface st...