Effect of Alkaline Earth Metals Doping on the Electronic Structure, Magnetic and Optical Properties of g-SiC Monolayer System by First Principles Calculation

Abstract

The band structure, electronic, magnetic, and optical properties of g-SiC monolayers doped with alkaline earth metals (Be, Mg, Ca, Sr, and Ba) are calculated by means of first principles based on density functional theory. Although the intrinsic g-SiC monolayer is nonmagnetic, it shows magnetic properties after doping with alkaline earth metals. The magnetic moments are, in the order of the above-named dopants, 1.583 μ B, 1817 μ B, 2.000 μ B, 2.000 μ B, and 2.000 μ B. Charge transfer and the net spin charge occur mainly between the dopant atom and surrounding C atoms. The results show that the conductivity of g-SiC can be greatly improved by doping with alkaline earth metals, a technique that can be applied to the field of semiconductor spintronics. High absorption peaks in the ultraviolet indicate that the material has potential applications in UV optoelectronic devices.

Functionalization of an ionic honeycomb KF monolayer via doping

“…Reviewing the literature, we realized that different methods have been investigated to achieve efficient functionalization of 2D materials in order to make them more suitable for practical applications, including surface modication with atoms [41][42][43][44][45] and molecules, 46,47 creation of point defects, 48,49 and doping. 50,51 Herein, the doping approach is explored to further induce magnetic properties and functionalize the KF monolayer for spintronic applications, due to its simplicity and effectiveness. For such a goal, nitrogen (N) and oxygen (O) atoms are selected for doping at F sites, while calcium (Ca) and strontium (Sr) are incorporated at K sites.…”

Doping-mediated electronic and magnetic properties of graphene-like ionic NaX (X = F and Cl) monolayers

“…Moreover, its electronic and optical properties are also effectively tuned, such that the doped SiC monolayer can be considered as a prospective candidate for optoelectronic and spintronic devices. 39 Besides, VIA-group atoms have also been explored as effective dopants to feature-rich electronic and magnetic properties in 2D materials, for example in arsenene 40 and phosphorene. 41 Motivated by the above observation, doping effects on the electronic and magnetic properties of NaX monolayers are investigated in this work.…”