Nhảy đến nội dung

Computational insights into structural, electronic and optical characteristics of GeC/C2N van der Waals heterostructures: effects of strain engineering and electric field

Authors: 

Hong T. T. Nguyen, Tuan V. Vu, Van Thinh Pham, Nguyen N. Hieu, Huynh V. Phuc, Bui D. Hoi, Nguyen T. T. Binh, M. Idrees, B. Amin, Chuong V. Nguyen

Source title: 
RSC Advances, 10: 2967-2974, 2020 (ISI)
Academic year of acceptance: 
2019-2020
Abstract: 

Vertical heterostructures from two or more than two two-dimensional materials are recently considered as an effective tool for tuning the electronic properties of materials and for designing future high-performance nanodevices. Here, using first principles calculations, we propose a GeC/C2N van der Waals heterostructure and investigate its electronic and optical properties. We demonstrate that the intrinsic electronic properties of both GeC and C2N monolayers are quite preserved in GeC/C2N HTS owing to the weak forces. At the equilibrium configuration, GeC/C2N HTS forms the type-II band alignment with an indirect band gap of 0.42 eV, which can be considered to improve the effective separation of electrons and holes. Besides, GeC/C2N vdW-HTS exhibits strong absorption in both visible and near ultra-violet regions with an intensity of 105 cm−1. The electronic properties of GeC/C2N HTS can be tuned by applying an electric field and vertical strains. The semiconductor to metal transition can be achieved in GeC/C2N HTS in the case when the positive electric field of +0.3 V Å−1 or the tensile vertical strain of −0.9 Å is applied. These findings demonstrate that GeC/C2N HTS can be used to design future high-performance multifunctional devices.

Graphical abstract: Computational insights into structural, electronic and optical characteristics of GeC/C2N van der Waals heterostructures: effects of strain engineering and electric field