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

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/C 2 N van der Waals heterostructure and investigate its electronic and optical properties. We demonstrate that the intrinsic electronic properties of both GeC and C 2 N monolayers are quite preserved in GeC/C 2 N HTS owing to the weak forces. At the equilibrium configuration, GeC/C 2 N 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/C 2 N vdW-HTS exhibits strong absorption in both visible and near ultra-violet regions with an intensity of 10 5 cm À1 . The electronic properties of GeC/C 2 N HTS can be tuned by applying an electric field and vertical strains. The semiconductor to metal transition can be achieved in GeC/C 2 N HTS in the case when the positive electric field of +0.3 VÅ À1 or the tensile vertical strain of À0.9Å is applied. These findings demonstrate that GeC/C 2 N HTS can be used to design future high-performance multifunctional devices.

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Optimization of Thin-Film Carbon Nitride (C2N) based solar cell via Zn1−xMgxO as a buffer layer

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Computational Insights into Schottky Barrier Heights: Graphene and Borophene Interfaces with H- and H́-XSi2N4 (X = Mo, W) Monolayers

“…Recently, numerous metal/semiconductor (MS) bilayer heterostructures such as, TaSe 2 /WSe 2 , 46 NbS 2 /BSe, 47 graphene/MoSi 2 As 4 , 48 Al 2 O 3 /GaN, 49 MS 2 /borophosphene, MSSe/borophosphene (M = Cr, Mo, W), 50 BlueP/MoSSe, 51 tellurene/TeSe 2 , 52 and graphene/MoSi 2 X 4 (X = N, P, and As) 53 have been reported to possess Schottky contacts. The previous reports highlight the Schottky to Ohmic contact modulation by factors such as varying interlayer distance, applying tensile or compressive strain, and applying an external electric field.…”