Modifying electronic and optical properties of violet phosphorus through variable fluorine coverage

Author:

Wang Suen1,Liu Xiaoyu1,Zhang Yang1,Li Shasha1,Bo Xiangyan1,Wei Lujun1,Niu Wei1,Wu Hong1,Pu Yong1,Li Feng1ORCID

Affiliation:

1. School of Science & New Energy Technology Engineering Laboratory of Jiangsu Province Nanjing University of Posts and Telecommunications (NJUPT) Nanjing China

Abstract

AbstractWe present a comprehensive investigation of the electronic properties of fluorinated monolayer violet phosphorus using first‐principles calculations. Our results reveal a strong dependence of the electronic properties on the different fluorine coverages of fluorination. As the fluorine coverage increases, monolayer violet phosphorus undergoes a significant transition from a wide direct bandgap semiconductor to a narrow indirect bandgap semiconductor. Moreover, both semi‐fluorinated and fully fluorinated monolayer violet phosphorus exhibit advantageous semiconducting characteristics, with a tunable bandgap of 0.50 ~ 1.04 eV under biaxial strain ranging from −6% to 6%. Notably, the fully fluorinated monolayer violet phosphorus demonstrates a higher coefficient of light absorption within the visible range. Therefore, our findings highlight the tunability of monolayer violet phosphorus properties through the absorption of various fluorine coverages, providing valuable insights for the design and development of novel semiconductor devices based on this material.

Funder

National Natural Science Foundation of China

Natural Science Foundation of Jiangsu Province

Publisher

Wiley

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