Electronics and magnetic properties of p-block elements doped 2D buckled gallium nitride MGaN (M = Al, Si, P and S): A first-principles study

Ab initio calculations within the density-functional theory (DFT) are carried out to investigate the electronics and magnetic properties of the p-block elements doped two-dimensional GaN (2D GaN). We have selected Al, Si, P and S dopants as the representative for Group III, IV, V and VI elements, respectively. Depending on the type of dopant and substitution site, the semiconducting characteristic of the 2D GaN can be changed into metallic. Similarly, magnetism can be induced on the 2D GaN with the total magnetization varied from 0.5 µB to 1.46 µB.