Structural and Electronic Properties of α-Borophene Scrolls

Since the advent of graphene, there is a renewed interest in low-dimensional materials. Among the structures related to graphene, it is worth mentioning the carbon nanoscrolls (CNS). CNS can be topologically described as graphene sheets rolled up into a spiral shape (papyrus-like) [1]. CNS and scrolls of other elements have already been obtained. Recently, borophenes (single-layer boron structures) were predicted and experimentally realized [2,3]. A natural question is whether stable borophene scrolls can exist.<br/>In the present work [4], we proposed and investigated the structural and electronic properties of boron-based nanoscrolls (armchair and zigzag) using the DFTB+ method. The electroactuation process (injecting and removing charges) was also investigated. Our results showed a giant electroactuation, similar to what was reported for carbon nanoscrolls [5]. Our results also show that the borophene scrolls are thermally and structurally stable for a large range of temperatures (up to 600K), and the electroactuation process can be easily tuned and can be entirely reversible for some configurations.<br/><br/>[1] Braga, S. F.; Coluci, V. R.; Legoas, S. B.; Giro, R.; Galvao, D. S.; Baughman, R. H. Nano Letters 2004, 4, 881–884.<br/>[2] Penev, E. S.; Bhowmick, S.; Sadrzadeh, A.; Yakobson, B. I. Nano Lett. 2012, 12, 2441–2445.<br/>[3] Feng, B.; Zhang, J.; Zhong, Q.; Li, W.; Li, S.; Li, H.; Cheng, P.; Meng, S.; Chen, L.; Wu, K. Nature Chem. 2016, 8, 563–568.<br/>[4] Fabris, G. S. L.; Galvao, D. S.; Paupitz, R. arXiv:2306.05602.<br/>[5] Rurali, R.; Coluci, V. R.; Galvao, D. S. Phys. Rev. B 2006, 74, 085414.