Aluminum Phosphide van der Waals Bilayers with Tunable Optoelectronic Properties under Biaxial Strain

Abstract

The electronic and optical properties of three types of aluminum phosphide bilayers are examined using density functional theory. The results indicate that they all possess proper direct gaps, which exhibit a rich variety of behaviors depending on the strain. The band gaps of these aluminum phosphide bilayers could be easily tuned in the energy range from 0 eV to 1.9 eV under a wide range of biaxial strain. Additionally, band gap transitions between direct and indirect types are found when the external strain applied on them is changed from −12% to 12%. In addition, it was found that these AlP bilayers show strong light-harvesting ability for the ultraviolet light range of the solar spectrum (400–100 nm). The results obtained here indicate that these aluminum phosphide bilayers may have significant potential applications in future nanoelectric fields.

Keywords

• aluminum phosphide
• electronic property
• biaxial strain
• heterojunction
• first-principles calculation