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Stabilization of Black Phosphorene by Edge-Selective Adsorption of C60Molecules

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Title
Stabilization of Black Phosphorene by Edge-Selective Adsorption of C60Molecules
Author(s)
Yin, Yuling; Feng Ding; Yuan, Qinghong
Publication Date
2022-04
Journal
Journal of Physical Chemistry C, v.126, no.15, pp.6874 - 6879
Publisher
American Chemical Society
Abstract
Black phosphorene (BP) has excellent application prospects in nanoelectronics, optoelectronics, and thermal electronics due to its tunable direct band gap and high carrier mobility. However, BP can be easily oxidized under ambient conditions, making its application challenging. In this work, we applied first-principles theoretical calculations to study the stabilization of BP through C60 passivation at its edge. It is found that C60 functionalization at the zigzag, armchair, and 54 edges moves the conduction band minima (CBMs) of BP below the O2/O2 redox potential, preventing BP from being oxidized. Moreover, the CBM of the functionalized BP changes from the edge P atoms to the adsorbed C60, and the valence band maximum remains on the BP, leading to charge transfer from BP to C60 under light excitation. Furthermore, the light adsorption of C60-passivated BP is enhanced, which provides better performance for BP's application in optoelectronics. Our study provides guidance to find a highly efficient way to improve the stability of BP by edge functionalization.
URI
https://pr.ibs.re.kr/handle/8788114/11416
DOI
10.1021/acs.jpcc.2c01368
ISSN
1932-7447
Appears in Collections:
Center for Multidimensional Carbon Materials(다차원 탄소재료 연구단) > 1. Journal Papers (저널논문)
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