First‐principle calculations of optical properties of monolayer arsenene and antimonene allotropes

• Published in: Annalen der Physik Vol. 529; no. 4; pp. np - n/a
• Main Authors: Xu, Yuanfeng, Peng, Bo, Zhang, Hao, Shao, Hezhu, Zhang, Rongjun, Zhu, Heyuan
• Format: Journal Article
• Language: English
• Published: Weinheim Wiley Subscription Services, Inc 01-04-2017
• Subjects: Absorption; Allotropes; Antimony; Band gap; Banded structure; Bismuth tellurides; Energy gaps (solid state); Honeycomb construction; Mathematical analysis; Monolayers; Optical properties; Polarization; Reflectance
• ISSN: 0003-3804; 1521-3889
• DOI: 10.1002/andp.201600152

Recently a stable monolayer of antimony in buckled honeycomb structure called antimonene was successfully grown on 3D topological insulator Bi2Te3 and Sb2Te3, which displays novel semiconducting properties. By first‐principle calculations, we systematically investigate the electronic and optical properties of α‐ and β‐allotropes of monolayer arsenene/antimonene. The obtained electronic structures reveal that the direct band gap of α‐arsenene/antimonene is much smaller than the indirect band gap of their β‐counterpart, respectively. Significant absorption is observed in α‐antimonene, which can be used as a broad saturable absorber. For β‐arsenene/antimonene, the reflectivity is low and the absorption is negligible in the visible region when the polarization along the out‐plane direction, indicating that β‐arsenene/antimonene are polarizationally transparent materials.
This work shows that the direct bandgap of α‐arsenene/antimonene is much smaller than the indirect bandgap of their β‐counterpart. Significant absorption is observed in α‐antimonene, which can be used as a broad saturable absorber. For β‐arsenene/antimonene, the absorption is negligible and the reflectivity is low in the visible region when the polarization is along the out‐plane direction, which indicate that β‐arsenene/antimonene are polarizationally transparent materials.