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A New Monolayer B 4 C 4 with Robust Stability and Excellent Performance for Spontaneous Water Splitting Under Visible Light
Author(s) -
Li Lin,
Li Xiaowei,
Zhang Qiuyu,
Zhu Dongyang,
Li Xiaoyu,
Zhang Yihe
Publication year - 2021
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.202100015
Subject(s) - monolayer , materials science , water splitting , photocatalysis , graphene , photocatalytic water splitting , adsorption , band gap , visible spectrum , molecular dynamics , chemical physics , nanotechnology , optoelectronics , computational chemistry , chemistry , biochemistry , catalysis
The nature of new monolayer boron carbides (B 4 C 4 ) and their photocatalytic performance for spontaneous water splitting are investigated using first‐principles calculations. It is interesting to find that B 4 C 4 has a special puckered surface similar to pure borophene and exhibits robust mechanical stability even at extremely high temperature in the molecular dynamics simulation. Its elastic constant in a direction is close to the superstar graphene in 2D materials. Moreover, B 4 C 4 also meets two necessary principles as a photocatalyst, it has proper valence and conduction band positions and a proper indirect bandgap. The optical absorption edge is about 525 nm corresponding a larger range of visible light adsorption than that of g‐C 3 N 4 . Additionally, the carrier mobilities are estimated to be about 800 cm 2 V −1 s −1 of the electron and 40 000 cm 2 V −1 s −1 of the hole which shows its excellent photocatalytic performance. Further calculations demonstrate that the H 2 O molecule can be stably adsorbed on B 4 C 4 sheet, only a smaller activation energy is needed and the water splitting can be carried out spontaneously. The nanoribbon structures still maintain good performances for practical applications. Generally speaking, the new monolayer B 4 C 4 is an efficient and promising photocatalyst toward overall water splitting proved by these calculation results.