The electronic structure, mechanical flexibility and carrier mobility of black arsenic–phosphorus monolayers: a first principles study. Issue 14 (22nd March 2016)

• Record Type: Journal Article
• Authors: Sun, Jie; Lin, Na; Ren, Hao; Tang, Cheng; Yang, Letao; Zhao, Xian
• Is Part Of: Physical chemistry chemical physics. Volume 18:Issue 14(2016)
• Page Start: 9779
• Page End: 9787
• Publication Date: 2016-03-22
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c6cp00047a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : First principles calculations are performed to systematically study the structure, mechanical, electrical, and transport properties of the new artificial layered semiconductors-black arsenic–phosphorus (b-AsP). Abstract : New artificial layered semiconductors – black arsenic–phosphorus (b-AsP) – which have tunable band gaps owing to good tunability of the chemical compositions have been synthesized in a recent experiment. In the present work, first principles calculations are performed to systematically study the structure, and mechanical, electrical, and transport properties of b-AsP monolayers. The mechanical analysis demonstrates that the exfoliation of single-layer b-AsP systems from the bulk form is more difficult compared with that of pure black phosphorus (BP). In addition, the breaking strain of the b-AsP monolayer is comparable with other widely studied two dimensional materials, indicating their excellent mechanical flexibility and good potential for flexible device applications. Besides, the electronic structures of b-AsP system monolayers are not sensitive to their specific compositions, which however, can be flexibly modulated by the strain effect. The predicted carrier mobilities of b-AsP systems are directionally anisotropic, similar to pure BP. However, the degradation of their carrier mobilities may become a practical limitation in real electronic device applications.