摘要
采用第一性原理方法对不同连接构型的铬卟啉分子电子自旋输运性质进行计算分析.结果表明,对角连接构型的铬卟啉分子在0~0.2V偏压区间范围内的自旋极化率高达95%以上,水平连接构型的导电性能比对角连接高约1个数量级.说明改变铬卟啉分子连接构型,可以改变电子自旋前线分子轨道分布和输运路径,从而实现其自旋过滤效应,对基于不同连接构型的铬卟啉分子器件的电子自旋输运性质进行有效调控.
The first principle method has been used to calculate and analyze the electron spin transport properties of chrome-porphyrin molecule with different connection configurations.The results showed that chrome-porphyrin molecules with diagonal connection configuration had more than 95% spin polarization at 0~0.2 V bias voltage,and the conductivity of horizontal connection configuration was one order higher than that of diagonal connection configuration.By changing the connection configuration and then changing the molecular orbital distribution and transport path of the electron spin front,the spin filtering effect can be realized and the electron spin transport properties of chrome-porphyrin molecular devices based on different connection configurations can be effectively regulated.
作者
李美华
叶伏秋
张军
LI Meihua;YE Fuqiu;ZHANG Jun(College of Physics and Electromechanical Engineering,Jishou University,Jishou 416000,Hunan China)
出处
《吉首大学学报(自然科学版)》
CAS
2019年第4期36-42,共7页
Journal of Jishou University(Natural Sciences Edition)
基金
国家自然科学基金资助项目(11602094)
关键词
铬卟啉分子
电子自旋输运
连接构型
自旋过滤效应
chrome-porphyrin molecule
spin-dependent electron transport
molecular connection configuration
spin filtering effect