Effects of point defects on the magnetoelectronic structures of MXenes from first principles†,Physical Chemistry Chemical Physics

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Effects of point defects on the magnetoelectronic structures of MXenes from first principles†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2018-01-04 00:00:00 , DOI: 10.1039/c7cp07165e
Arkamita Bandyopadhyay _{1,

2,

3,

4} , Dibyajyoti Ghosh _{2,

3,

4,

5} , Swapan K. Pati _{1,

2,

3,

4,

6}

Affiliation

“MXene”, a new class of two dimensional materials, has attracted considerable research interest due to its unusual chemical bonding pattern as well as promising technological applications. Like other 2D materials, very recently, these classes of materials were also found to be prone to structural defects, thus altering the electronic and transport properties of the host. Using extensive first-principles based simulations, we investigated the structural and magnetoelectronic (i.e., magnetic and electronic) behaviour of the most probable point defects in these MXene systems, such as single vacancies and Schottky type double vacancies. Defect formation energies appeared to be strongly dependent upon local chemical bonding and the nature of reconstruction. Moreover, this layered material exhibited prominent metal to semiconductor or semiconductor to metal transition depending upon the type of the system or the defect. Moreover, a few of the defective MXenes become magnetic in nature due to the presence of unpaired electrons in the spin split d-orbitals. Thus, it is evident that intrinsic point defects in MXene can emerge as a potential tool to modulate the properties of 2D layered MXenes towards promising device applications.

中文翻译：

从第一原理出发，点缺陷对MXene的磁电子结构的影响†

新型的二维材料“ MXene”由于其不寻常的化学键合模式以及有希望的技术应用而吸引了相当多的研究兴趣。像其他2D材料一样，最近，这些类型的材料也容易出现结构缺陷，从而改变了主体的电子和传输特性。使用广泛的基于第一原理的模拟，我们研究了结构和磁电子学（即这些MXene系统中最可能出现的点缺陷的行为（例如磁和电子），例如单空位和肖特基型双空位。缺陷形成能似乎强烈地依赖于局部化学键和重建的性质。此外，取决于系统的类型或缺陷，该层状材料表现出突出的金属至半导体或半导体至金属的过渡。此外，由于自旋分裂d轨道中存在不成对的电子，一些有缺陷的MXene本质上会变成磁性的。因此，很明显，MXene中的内在点缺陷可以作为一种潜在的工具出现，以调节2D分层MXene的特性，从而应用于有前途的设备应用中。

更新日期：2018-01-04

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