The Impact of Al and P Vacancy‐Complexes in Monolayer 2D SiC for Application in Electronic Devices: A Density Functional Theory Study

Abstract

ABSTRACT In this study, hybrid density functional theory was employed to investigate Al‐ and P‐related vacancy complexes in a two‐dimensional (2D) SiC monolayer. The structural, electronic, and magnetic properties of , , , , , , , and were examined. The formation energies of these defects were evaluated for first‐nearest‐neighbor ( f ), second‐nearest‐neighbor ( f ), and third‐nearest‐neighbor ( f ) configurations. Under equilibrium conditions, (under Si‐rich conditions) and exhibited the lowest formation energies of 2.10 and 3.04 eV, respectively, in their f configurations. All vacancy complexes showed positive binding energies, indicating thermodynamic stability against dissociation. Al‐related vacancy complexes induced magnetic moments, with exhibiting the highest value of 5.03 , while P‐related complexes produced lower magnetic moments, with reaching 3.10 . The P atom acts as an acceptor only in and as a donor in the remaining P‐related complexes, whereas Al generally donates electrons to neighboring atoms. Moreover, all vacancy complexes exhibited significant spin polarization, highlighting the potential of 2D SiC monolayers for spintronic and electronic device applications.