Mechanical strain and electric field tunable electronic structure of black/violet phosphorene van der Waals heterostructure: From type I to Z-scheme system. (October 2022)

• Record Type: Journal Article
• Authors: Lu, Yi-Lin; Dong, Shengjie; Li, Jiesen; Mao, Zhuo; Wu, Yuanqing; Yang, Lu-Lu
• Is Part Of: Journal of physics and chemistry of solids. Volume 169(2022)
• Publication Date: 2022-10
• Subjects: vdW heterostructure -- Band alignment -- Built-in electric field -- Density functional theory; Solids -- Periodicals; Solides -- Périodiques; Solids; Periodicals; 530.41
• DOI: 10.1016/j.jpcs.2022.110863
• Languages: English
• ISSNs: 0022-3697

Abstract

Abstract: We reported a new van der Waals (vdW) heterostructure formed by monolayer black phosphorene (BP) and monolayer violet phosphorene, also known as Hittorf's phosphorene (HP). The First-principles calculation showed that the BP/HP heterostructure exhibits a direct band gap (1.43 eV) with distinct type-I band alignment. By applying tensile strains, the BP/HP heterostructure was modified from type-I junction to Z-scheme one, forming the built-in electric field directed from BP to HP which just promotes the separation of photogenerated holes and electrons, whereas compressive strains maintain the type-I band alignment but bring to the bandgap (direct to indirect) and the conductivity (semiconductor to metal) transitions. Moreover, negative electric fields could induce a more steady and robust Z-scheme band alignment over a wide range of the electric field intensities. Our present studies pointed out that this high tunability of the electronic structure in BP/HP vdW heterostructure is suitable for future nanoelectronics and photocatalysts. Graphical abstract: Image 1 Highlights: The black/violet phosphorene heterostructure exhibit type-I band alignment. The built-in electric field at interface promotes the separation of carriers. The Z-scheme band alignment occurs under tensile strains and negative electric fields.