Kuritza Danilo P, Miwa Roberto H, Padilha José Eduardo
Departamento de Física, Universidade Estadual de Maringá, Maringá, PR, Brazil.
Instituto de Física, Universidade Federal de Uberlândia, Uberlândia, MG, Brazil.
Phys Chem Chem Phys. 2024 Apr 17;26(15):12142-12149. doi: 10.1039/d4cp00033a.
In this study, we investigated the electronic and electronic transport properties of biphenylene (BPN) using first-principles density functional theory (DFT) calculations combined with the non-equilibrium Green's function (NEGF) formalism. We have focused on understanding the electronic properties of BPN, and the anisotropic behavior of electronic transport upon external strain. We found the emergence of electronic stripes (ESs) on the BPN surface and the formation of type-II Dirac cone near the Fermi level. In the sequence, the electronic transport results reveal that such ESs dictate the anisotropic behavior of the transmission function. Finally, we show that the tuning of the (anisotropic) electronic current, mediated by external mechanical strain, is ruled by the energy position of the lowest unoccupied states with wave-vectors perpedicular to the ESs. This control could be advantageous for applications in nanoelectronic devices that require precise control of current direction.
在本研究中，我们使用第一性原理密度泛函理论（DFT）计算结合非平衡格林函数（NEGF）形式，研究了联亚苯基（BPN）的电子和电子输运性质。我们专注于理解BPN的电子性质以及外部应变作用下电子输运的各向异性行为。我们发现BPN表面出现了电子条纹（ESs），并且在费米能级附近形成了II型狄拉克锥。接着，电子输运结果表明，此类ESs决定了传输函数的各向异性行为。最后，我们表明，由外部机械应变介导的（各向异性）电子电流的调控，受具有垂直于ESs波矢的最低未占据态的能量位置支配。这种控制对于需要精确控制电流方向的纳米电子器件应用可能是有利的。
