Journal article

Thermodynamic, Structural, and Piezoelectric Properties of Adatom-Doped Phosphorene and Its Applications in Smart Surfaces

Lou Li, Huiying Cao, Bo Xu, Junkai Deng, Jingran Liu, Yilun Liu, Xiangdong Ding, Jun Sun, Jefferson Zhe Liu

Physical Review Applied | American Physical Society | Published : 2020


Engineering the surface morphology is an effective way to obtain specific functionalities in applications of smart surfaces. Developing two-dimensional (2D) smart materials, which can undergo morphology changes under appropriate external stimuli, is a promising route to pursue for smart-surface design. In the work presented here, using density-functional-theory calculations, we systematically study the thermodynamic stability, crystal structure, and piezoelectric properties of black phosphorene (black P) doped with metallic atoms on one side with different concentrations. Particularly, Li-doped black P (P4Li2) has a d31 value of 6.28 pm/V, which is at least 4 times larger than that of any ot..

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University of Melbourne Researchers


Awarded by NSFC

Awarded by 111 Project 2.0

Awarded by National Key R&D Program of China

Awarded by ARC

Funding Acknowledgements

The authors gratefully acknowledge support from the NSFC (Grants No. 11974269 and No. 51728203) and support from the 111 Project 2.0 (Grant No. BP2018008). J.D. also thanks the National Key R&D Program of China (Grant No. 2018YFB1900104), and the Fundamental Research Funds for the Central Universities for support. J.Z.L. acknowledges support from the ARC Discovery Projects (Grant No. DP180101744), and high-performance computing (HPC) from the National Computational Infrastructure of Australia. This work is also supported by the State Key Laboratory for Mechanical Behavior of Materials. The authors would also like to thank Dr. X.D. Zhang and Mr. F. Yang at the Network Information Center of Xi'an Jiaotong University for support of the HPC platform.