Two-dimensional Blue-AsP monolayers with tunable direct band gap and ultrahigh carrier mobility show promising high-performance photovoltaic properties

Cai, Xinyong and Chen, Yuanzheng and Sun, Bai and Chen, Jiao and Wang, Hongyan and Ni, Yuxiang and Tao, Li and Wang, Hui and Zhu, Shouhui and Li, Xiumei and Wang, Yanchao and Lv, Jian and Feng, Xiaolei and Redfern, Simon A. T. and Chen, Zhongfang (2019) Two-dimensional Blue-AsP monolayers with tunable direct band gap and ultrahigh carrier mobility show promising high-performance photovoltaic properties. Nanoscale, 11 (17). pp. 8260-8269. ISSN 2040-3364 DOI https://doi.org/10.1039/C9NR01261C

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Abstract

The successful fabrication of black phosphorene (Black-P) in 2014 and subsequent synthesis of layered black As1−xPx alloys have inspired research into two-dimensional (2D) binary As–P compounds. The very recent success in growing blue phosphorene (Blue-P) further motivated exploration of 2D Blue-AsP materials. Here, using ab initio swarm-intelligence global minimum structure-searching methods, we have obtained a series of novel and energetically favored 2D Blue-AsP (denoted x-AsP, x = I, II, III, IV, V) compounds with As : P = 1 : 1 stoichiometry. They display similar honeycomb structures to Blue-P. Remarkably, the lowest-energy AsP monolayer, namely I-AsP, not only possesses a quasi-direct band gap (2.41 eV), which can be tuned to a direct and optimal gap for photovoltaic applications by in-plane strain, but also has an ultrahigh electronic mobility up to ∼7.4 × 104 cm2 V−1 s−1, far surpassing that of Blue-P, and also exhibits high absorption coefficients (×105 cm−1). Our simulations also show that 30 nm-thick I-AsP sheet-based cells have photovoltaic efficiency as high as ∼12%, and the I-AsP/CdSe heterostructure solar cells possess a power conversion efficiency as high as ∼13%. All these outstanding characteristics suggest the I-AsP sheet as a promising material for high-efficiency solar cells.

Item Type:	Article
Uncontrolled Keywords:	2019AREP; IA75
Subjects:	03 - Mineral Sciences
Divisions:	03 - Mineral Sciences 08 - Green Open Access
Journal or Publication Title:	Nanoscale
Volume:	11
Page Range:	pp. 8260-8269
Identification Number:	https://doi.org/10.1039/C9NR01261C
Depositing User:	Sarah Humbert
Date Deposited:	19 Jun 2019 12:49
Last Modified:	19 Jun 2019 12:49
URI:	http://eprints.esc.cam.ac.uk/id/eprint/4487

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