Movlarooy Tayebeh, Vatankhahan Adeleh
Faculty of Physics and Nuclear Engineering, Shahrood University of Technology, Shahrood, Iran.
Phys Chem Chem Phys. 2023 Sep 13;25(35):24155-24162. doi: 10.1039/d3cp01319g.
In this work, the stability, and electronic, magnetic, and transport characteristics of chromium phosphorus nanoribbons (CrPNRs) have been investigated. The results, obtained from the non-equilibrium Green's function and density functional theory, indicate that the nanoribbon is stable in terms of binding energies as well as dynamically. The calculated electronic structure shows that this nanoribbon has an indirect band gap of about 1.67 eV for the spin-down channel and is metallic for the spin-up channel. The metallicity of the spin-up channel originates from the P-3p orbitals and the magnetic properties are due to the Cr-3d orbitals. The obtained transport properties indicate the value of the current for the spin-up state is about 50 μA. The negative differential resistance (NDR) phenomenon and also a 100% spin filtering effect are seen between voltages of 0.4 and 0.5 V. The results showed that CrPNRs have a high Curie temperature of more than 690 K, indicating that this nanoribbon is a useful ferromagnetic material for nanoelectronic devices and spintronic applications at ambient temperature.
在这项工作中，对铬磷纳米带（CrPNRs）的稳定性以及电子、磁性和输运特性进行了研究。从非平衡格林函数和密度泛函理论获得的结果表明，该纳米带在结合能方面以及动力学上都是稳定的。计算得到的电子结构表明，对于自旋向下通道，该纳米带具有约1.67 eV的间接带隙，而对于自旋向上通道则是金属性的。自旋向上通道的金属性源于P - 3p轨道，磁性则归因于Cr - 3d轨道。所获得的输运特性表明，自旋向上状态的电流值约为50 μA。在0.4至0.5 V的电压之间观察到负微分电阻（NDR）现象以及100%的自旋过滤效应。结果表明，CrPNRs具有超过690 K的高居里温度，这表明该纳米带是一种在室温下适用于纳米电子器件和自旋电子学应用的有用铁磁材料。
