Pnictogen Atom Substitution to Modify the Electronic and Magnetic Properties of SiS2${\rm SiS}_{2}$ Monolayer: A DFT Study

Abstract The density functional theory (DFT) is employed to study the modulation of electronic and magnetic properties of monolayer through doping with pnictogen (P and As) atoms. monolayer is intrinsically non‐magnetic, exhibiting the semiconductor nature with indirect bandgap of 1.39(2.26) eV provided by standard(hybrid) functional. This 2D material is metallized under effects of single Si vacancy, single S vacancy, and pair Si─S vacancies. In the latter case, significant magnetism with a total magnetic moment of 1.55 is produced mainly by S atoms around the vacancy sites. The monolayer metallization takes place also when doping with P and As atoms at Si sublattice, preserving the nonmagnetic nature. Meanwhile, P and As substitution leads to the emergence of magnetism with total magnetic moments of 0.93 and 0.99 , respectively. Herein, magnetic properties are produced mainly by the outermost orbital of pnictogen impurities. Interestingly, the results assert the emergence of the half‐metallicity, which gives evidence of new highly spin‐polarized 2D materials. Further, doping with pair P/P, As/As, and P/As atoms are also considered with different doping configurations. It is found that the nonmagnetic semiconductor nature is preserved upon doping with pair pnictogen atoms, however, the indirect‐to‐direct gap transition is induced. Moreover, the energy gap exhibits large reduction between 51.80% and 77.70%. The findings in this work may suggest the formation of prospective optoelectronic and spintronic 2D materials by doping monolayer with pnictogen atoms.