论文标题
钻石纳米线的语音和电子特征
Phononic and electronic features of diamond nanowires
论文作者
论文摘要
通过使用密度函数理论，我们研究了超薄氢气的钻石纳米线（H-DNWS）的振动特征，拉曼活性和电子特性。限制施加了横向声学模式的软化和低光模式的硬化。较高的频率光模式受表面终止效应的影响更大。表面效应用散装钻石的红移分裂横向（TO）和纵向（LO）光学模式。电子检查表明，表面终止氢原子对H-DNWS的传导带有主要贡献。与我们对量子限制效应的期望相反，H-DNWS的电子带隙比散装钻石小。
By using density functional theory, we have studied vibrational features, Raman activities, and electronic properties of ultrathin hydrogen-passivated diamond nanowires (H-DNWs). Confinement imposes the softening of transverse acoustic modes and the hardening of the low-optical modes. Higher frequencies optical modes are more influenced by the surface termination effect. Surface effect splits transverse (TO) and longitudinal (LO) optical modes with a redshift from the bulk diamond. Electronic inspection shows that the surface terminated hydrogen atoms have the main contribution to the conduction bands of H-DNWs. This causes, contrary to our expectations from the quantum confinement effect, the electronic bandgap of H-DNWs becomes smaller than bulk diamond.
