Hydrogenation-induced giant rectifying behaviors in silicene and germanene heterojunctions

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• 作者：Yang Song^a ; ^{sps_songy@ujn.edu.cn} ; Yan Su^a ; Guang-Ping Zhang^b ; Chuan-Kui Wang^b ; Gang Chen^a ; ^{ss_cheng@ujn.edu.cn}
• 关键词：Rectification ; Silicene ; Germanene ; Hydrogenation ; Nonequilibrium Green&rsquo ; s function method
• 刊名：Computational Materials Science
• 出版年：2017
• 出版时间：March 2017
• 年：2017
• 卷：129
• 期：Complete
• 页码：37-43
• 全文大小：2144 K
• 卷排序：129

文摘

By using nonequilibrium Green’s function method in combination with density functional theory, the electron transport properties of single atomic chain connected silicene-silicane or germanene-germanane nanoribbon junction are theoretically investigated. Obvious rectifying behaviors with rectification ratios up to 104 can be obtained by asymmetrically hydrogenating electrodes of the nano junctions. The edge pattern of hydrogenated electrode is shown to play a significant role in determining the rectifying direction of these diodes. Besides, the germanium atoms constructed nano diodes show better rectifying performance than the respective devices constructed by silicon atoms. The rectifying mechanism for these devices is elucidated by analyzing the molecular projected self-consistent Hamiltonian, the transmission spectrum and the band structure of electrodes with applied bias.