Atomically thin binary V–V compound semiconductor: a first-principles study12. Issue 27 (23rd June 2016)

• Record Type: Journal Article
• Authors: Yu, Weiyang; Niu, Chun-Yao; Zhu, Zhili; Wang, Xiangfu; Zhang, Wei-Bing
• Is Part Of: Journal of materials chemistry. Volume 4:Issue 27(2016)
• Page Start: 6581
• Page End: 6587
• Publication Date: 2016-06-23
• Subjects: Materials -- Periodicals; Chemistry, Analytic -- Periodicals; Optical materials -- Research -- Periodicals; Electronics -- Materials -- Research -- Periodicals; 543.0284
• DOI: 10.1039/c6tc01505k
• Languages: English
• ISSNs: 2050-7526

Abstract

Abstract : Using first-principles calculations, we propose a class of unexplored binary V–V compound semiconductors with monolayer black phosphorene and blue phosphorene structures. Abstract : Finding novel 2D semiconductors is crucial to develop next-generation low-dimensional electronic devices. Using first-principles calculations, we propose a class of unexplored binary V–V compound semiconductors (PN, AsN, SbN, AsP, SbP and SbAs) with monolayer black phosphorene (α) and blue phosphorene (β) structures. Our phonon spectra and room-temperature molecular dynamics (MD) calculations indicate that all compounds are very stable. Moreover, most of compounds are found to present a moderate energy gap in the visible frequency range, which can be tuned gradually by in-plane strain. Especially, α-phase V–V compounds have a direct gap, while β-SbN, AsN, SbP, and SbAs may be promising candidates for 2D solar cell materials due to a wide gap separating acoustic and optical phonon modes. Furthermore, vertical heterostructures can be also built using lattice matched α(β)-SbN and phosphorene, and both vdW heterostructures are found to have intriguing direct band gaps. The present investigation not only broadens the scope of layered group V semiconductors but also provides an unprecedented route for the potential applications of 2D V–V families in optoelectronic and nanoelectronic semiconductor devices.