Tuning structural, electronic, and magnetic properties of black-AsP monolayer by adatom adsorptions: A first principles study

Abstract

Black Arsenic-phosphorus (AsP) monolayer is a novel two-dimensional nanomaterial with the characteristics of modest direct bandgap and superhigh carrier mobility. However, little is known about how the surface adsorption affects the property of AsP monolayer. Motivated by this, we researched systematically the geometry, adsorption energy, magnetic moment and electronic structure of 11 different adatoms adsorbed on AsP monolayer using first-principles calculations. The adatoms used in this study include light nonmetallic (C, N, O) adatoms, period-3 metal (Na, Mg, Al) adatoms, and transition-metal (Ti, V, Cr, Mn, and Fe) adatoms. The adatoms cause an abundant variety of structural, magnetic and electronic properties. This study shows that AsP binds strongly with all adatoms under study and the adsorption energies in all systems are much stronger than that on graphene, SiC, BN, or MoS2. The semiconductor property of AsP is affected by the introduction of adsorbed atoms, which can induce mid-gap states or cause n-type doping. Moreover, the adatom adsorptions cause various spintronic characteristics: N-, Ti-, and Fe-adsorbed AsP become bipolar semiconductors, while the Mn-decorated AsP becomes a bipolar spin-gapless semiconductor. Our results suggest that atomic adsorption on AsP monolayers has potential application in the field of nanoelectronics and spintronics.

Recent advances in stable arsenic–phosphorus: preparation, properties, and application

“…Further, the adsorption of some atoms can induce relatively large magnetic properties in the AsP monolayer. For example, AsP decorated with N, Ti, and Fe becomes a bipolar semiconductor, while AsP decorated with Mn becomes a bipolar spin-gap semiconductor [70]. Ozdemir et al examined the effect of adsorbed atoms on the structural, electronic, and magnetic properties of the β-AsP and α-AsP phases.…”

Theoretical investigation of the effect of mole fraction on the electronic and optical properties of a binary armchair antimonene−phosphorene nanoribbon

“…Graphene, TMDs, and group VA binary materials with tunable properties can be synthesized through such alloying or doping methods [38][39][40]. In the past several years, it has been shown that arsenic can be incorporated into black phosphorus via a high-pressure process, and these materials show excellent physical and chemical properties [41,42]. Moreover, for the synthesis of group VA binary materials with different and adjustable mole fractions, various methods have been introduced, such as the novel mineralizer-assisted short way chemical transport reaction, vapor transport method, and molecular beam epitaxy [24,40].…”