Electronic, optical, and transport properties of boron arsenide monolayers tailored with hydrogenation and halogenation

In this study, density functional theory was used to demonstrate the effectiveness of a strategy involving chemical functionalization, specifically hydrogenation and halogenation, to tailor the electronic, optical, and transport properties of boron arsenide (BAs) monolayer. Compared to the half-functionalized BAs monolayers, the fully functionalized BAs monolayers (X-BAs-X, X = H, F, Cl, Br, and I) showed excellent stability. Moreover, functionalization not only disrupted the planar structure of BAs monolayer but also broke its mirror symmetry, enabling effective modulation of its bandgap and work function within the ranges of 0.29 eV-4.25 eV and 3.96 eV-6.98 eV, respectively. In addition, functionalization significantly enhanced optical absorption in the infrared and ultraviolet regions and induced the notable negative differential resistance effect in transmission devices. Thus, functionalization offers a versatile means for modulating the electronic, optical, and transport properties of BAs monolayers, thereby expanding their potential applications in optoelectronic and microelectronic devices.