Electronic Transport Properties of Phenalenyl Molecular Devices via Gated Modulation

• 作者: Xiaohui Jiang Wen Liu Jianhua Zhao
• 来源期刊: 应用数学与应用物理(英文)
• 学科: 工学
• 关键词: Electronic Transport Transverse Gate Nonequilibrium Green’s Function Phenalenyl Molecular
• 年，卷（期）: 2021,（3）
• 页码范围: 503-514
• 页数: 12页
• 分类号: TN3

摘要

By applying nonequilibrium Green’s functions (NEGF) in combination with the density functional theory (DFT), we investigate the electronic transport properties of gated phenalenyl molecular devices with two different contact geometries. The calculated results show that electronic transport properties of the two different devices can be modulated by external transverse gates. When the molecule contacts the Au electrodes through two second-nearest sites, the current-voltage (<em>I</em>-<em>V</em>) characteristic curves are symmetric and suppressed by the gate electrodes. However, a rectifying behavior will occur when the electrodes connect the molecule on both sides, one second-nearest site and one third-nearest site, respectively. Mechanisms for such phenomena are proposed and these findings suggest a new opportunity for developing molecular devices.