Band and optical properties of arsenene and antimonene lateral heterostructure by first-principles calculations.

Construction of heterostructures can circumvent the shortcomings of 2D material components and has potential for applications in optoelectronic devices. Therefore, further development and construction of novel 2D materials is highly important. In this paper, a seamless lateral heterostructure (LHS) based on arsenene (As) and antimonene (Sb) along armchair (AC) and zigzag (ZZ) interfaces is predicted, and the band structures and optical absorption properties with the different interfaces are calculated from first principles. An indirect to direct band structure transition can be observed when the LHS interface changes from AC to ZZ. Additionally, the band gaps of the different (AC and ZZ) heterostructure types exhibit strong atomic number dependences, and can be narrowed from 1.1 to 0.45 eV and from 0.57 to 0.50 eV, respectively. The partial density of states (PDOS) and the conduction band minimum-valence band maximum (CBM-VBM) characteristics clarify the contributions from the different orbits to the band structures around the Fermi level. It should be noted that As/Sb lateral heterostructures have unique optical absorption characteristics in the mid-infrared range. Our predictions highlight the potential applications of As and Sb LHSs in electronics and optoelectronics. These results provide another 2D material with potential applications in mid-infrared optoelectronic devices. • Predict a lateral heterostructure made from As and Sb with armchair and zigzag interfaces. • Indirect to direct band structure change occurs with armchair to zigzag variation. • The lateral heterostructure band gaps narrowed to 0.50 eV for zigzag. • Unique optical absorption characteristics are found in the mid-infrared range. [ABSTRACT FROM AUTHOR]