Melchakova Iu, Avramov P
Department of Chemistry, Kyungpook National University, Daegu, South Korea.
Phys Chem Chem Phys. 2021 Oct 13;23(39):22418-22422. doi: 10.1039/d1cp02051j.
The atomic and electronic structures and properties of advanced 2D ternary vertical spin-polarized semiconducting heterostructures based on mild band gap graphitic carbon nitride g-CN and ferromagnetic single-layer CrI fragments, namely CrI/g-CN/CrI and g-CN/CrI/g-CN, were proposed and examined using the GGA PBE PBC technique. Both possible ferromagnetic (FM) and antiferromagnetic (AFM) spin ordering configurations of CrI/g-CN/CrI were considered and found to be energetically degenerated, being significantly different in the density of states. Electronic structure calculations revealed that weak van der Waals interactions between the fragments are responsible for the main features of the atomic and electronic structures of both the types of heterostructures. The combination of flat valence and conduction bands and conductivity channels localized at spin-polarized semiconducting CrI fragments makes proposed heterostructures as magnetic tunnel junctions for spin- and photo-related applications such as spintronics, magnetoresistive random-access memory, photocatalysis, and as elements for highly efficient spin-polarized photovoltaic nanodevices.
基于具有适度带隙的石墨相氮化碳（g-CN）和铁磁单层CrI片段，提出了先进的二维三元垂直自旋极化半导体异质结构，即CrI/g-CN/CrI和g-CN/CrI/g-CN，并使用广义梯度近似（GGA）中的Perdew-Burke-Ernzerhof（PBE）平面波赝势方法（PBC）对其原子结构、电子结构和性质进行了研究。考虑了CrI/g-CN/CrI的铁磁（FM）和反铁磁（AFM）两种可能的自旋排序构型，发现它们在能量上是简并的，但在态密度上有显著差异。电子结构计算表明，片段之间的弱范德华相互作用决定了这两种异质结构的原子结构和电子结构的主要特征。扁平价带和导带以及位于自旋极化半导体CrI片段处的导电通道的组合，使得所提出的异质结构可作为用于自旋和光相关应用（如自旋电子学、磁阻随机存取存储器、光催化）的磁隧道结，以及作为高效自旋极化光伏纳米器件的元件。
