2021/08/11 by Minglei Sun, Yi Luo, Yan Yuan +2
Materials Science · #2D Materials and Applications #Graphene research and applications #MXene and MAX Phase Materials
paper · doi:10.1021/acs.chemmater.1c01824
openalex publication_date 2021/08/11 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/30
Based on evolutionary search and first-principles calculations, we predict for B 8 Si 4 structural stability in terms of cohesive energy, phonon spectrum, and melting point. The size of the indirect band gap is similar to that of bulk Si, and the electronic transport turns out to be highly anisotropic for both holes and electrons. The predicted structure prototype is shared by B 8 Ge 4, B 8 Sn 4, and B 8 Pb 4 . B 8 Ge 4 is an indirect band gap semiconductor, with the hole mobility similar to that of B 8 Si 4 . B 8 Sn 4 is an indirect band gap semiconductor with the gap size similar to that of bulk Ge. The hole mobility of B 8 Sn 4 turns out to be as high as ∼10 6 cm 2 V –1 s –1 and the electron mobility as high as ∼10 5 cm 2 V –1 s –1, exceeding the performance of graphene (2 × 10 5 cm 2 V –1 s –1 ). B 8 Pb 4 is found to be metallic.