Premium
Computational Dissection of 2D SiC 7 Monolayer: A Direct Band Gap Semiconductor and High Power Conversion Efficiency
Author(s) -
Guan Jintong,
Zhang Lingyan,
Deng Kaiming,
Du Yongping,
Kan Erjun
Publication year - 2019
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.201900058
Subject(s) - silicene , materials science , band gap , optoelectronics , energy conversion efficiency , semiconductor , graphene , direct and indirect band gaps , monolayer , silicon , density functional theory , solar cell , silicon carbide , condensed matter physics , nanotechnology , computational chemistry , physics , chemistry , metallurgy
It is well known that zero‐gap character of graphene and silicene limits their applications, which stimulates the great passions to open an energy gap in graphene (silicene) and develop their application in optoelectronic devices. Recently, it is reported that Si x C 1 − x monolayers hold great potential in solar cells. In this paper, based on the global particle‐swarm optimization algorithm and the density functional theory methods, two new novel stable SiC 7 (α‐SiC 7 and β‐SiC 7 ) was predicted, which are 22 meV per atom and 86 meV per atom lower than g‐SiC 7 in energy, respectively. Among them, β‐SiC 7 presents graphene‐like honeycomb configuration, having a direct band gap of 1.01 eV, which covers the main energy of the solar spectrum. Moreover, its hole mobility can reach ≈10 000 cm 2 V −1 s −1 , which is much higher than that of silicon. These advantages make it a promising candidate as a donor material for excitonic solar cells. The authors’ theoretical simulations show a considerably high power conversion efficiency of 20.5% for the primarily designed β‐SiC 7 /g‐SiC 7 excitonic solar cells.