First-principles prediction of 1H-Na2Se monolayer: effects of external strain and point defects associated with constituent atoms

Abstract

Abstract In this work, a new Na2Se monolayer in 1H-phase, with interesting properties similar to transition metal dichalcogenides (TMDs), has been predicted using first-principles calculations. Results reveal good stability and wide direct gap semiconductor nature, with an energy gap of 0.82(1.45) eV as determined by standard PBE(hybrid HSE06) functional. This two-dimensional (2D) material exhibits poor stability under compressive strain due to the sensitive ZA acoustic phonon mode. In contrast, it only becomes unstable with tensile strain from 9% due to the elongation of chemical bonds reflected in the optical E” phonon mode. Under effects of lattice tension, the direct gap character is preserved and the band gap increases nearly linearly according to increase the strain strength. In addition, the effects of point defects associated with Na and Se atoms, including vacancies, antisites, and atom adsorption are also examined. Results indicate significant magnetization induced by Na single vacancy, Se Na antisite (one Na atom substituted by one Se atom), and Na adsorption on-top of hollow (T H ) site. In these cases, feature-rich magneto-electronic properties as half-metallic and magnetic semiconductor natures are obtained. In contrast, the formation of 2Na+1Se combined vacancies as well as other defects related to Se atoms leads to an effective band gap modification, even metallization in some cases. Results introduces new promising 2D material for optoelectronic applications and proposes point defect engineering to create artificially novel features for spintronic applications.