论文标题
TM掺杂（8,0）SIC SWNT的电子和光学特性和储存氢的前景
Electronic and Optical properties of TM-doped (8,0) SiC SWNT and the prospect of hydrogen storage
论文作者
论文摘要
过渡金属（TM）掺杂的单壁（8,0）SIC纳米管的特性，使用量子意式浓缩代码中实现的第一原理密度函数理论进行了研究。所研究的特性是电子，光学和氢存储前景，而掺杂中使用的过渡金属是铁，锰和钴。结果表明，铁磁秩序更好地描述了掺杂过程中的磁顺序。兴奋剂导致半金属属性。 Fermi级区域附近的TM-3D和C-2P之间的杂交有助于发生半金属性能。此外，与原始的原始物质相比，管子的光电特征和氢存储能力似乎已经改变。兴奋剂似乎已经导致了一系列的光电应用范围，从远红外的光伏效应到可见光。此外，该管似乎显示出氢能的潜力。
Properties of transition metal (TM) doped single wall (8,0) SiC nanotube is investigated using first principles density functional theory as implemented within quantum espresso code. The properties studied are electronic, optical, and hydrogen storage prospect, while the transition metals used in the doping are Iron, Manganese, and Cobalt. The outcomes show that ferromagnetic ordering better describes the magnetic order within the doping process. The dopings result in half-metallic property. Hybridization between TM-3d and C-2p near Fermi-level region contributes to occurrence of the half-metallicity property. In addition, optoelectronics character and hydrogen storage capacity of the tube have appeared to be changed compared to that of the pristine. Dopings have appeared to result in an expanded range of optoelectronics applications ranging from photovoltaic effects of far infrared to visible lights. Furthermore, the tube appears to show a potential for hydrogen energy storage.
