In this work, we predict a new polymorph of 2D monolayer arsenic. This structure, namedδ-As, consists of a centrosymmetric monolayer, which is thermodynamically and kinetically stable. Distinctly different from the previously predicted monolayer arsenic with an indirect bandgap, the new allotrope exhibits a direct bandgap characteristic. Moreover, while keeping the direct bandgap unchanged, the bandgap of monolayerδ-As can be adjusted from 1.83 eV to 0 eV by applying zigzag-direction tensile strain, which is pronounced an advantage for solar cell and photodetector applications.
Keywords: artificial intelligence materials design; atomically thin arsenene; electronic properties; optoelectronics device.
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