Study of porous silicon carbide dopped with lithium for application in

supercapacitors.
R. Bermeo, A. Trejo, M. Cruz-Irisson.
Instituto Politécnico Nacional, ESIME CULHUACÁN,
Grupo de Investigación en Nanociencias, Sección de Estudios de Posgrado e Investigación SEPI
Av. Santa Ana 1000, Coyoacán. CDMX. México.

Abstract
Several years, silicon carbide (SiC) has been studied due to this material has characteristics that allow it to operate in adverse conditions of frequency
and temperature. Among the nanostructures of SiC, the porous silicon carbide (pSiC) stands out as anode in supercapacitors. In this work, an ab initio
study of the electronic properties of pSiC was carried out, using the density functional theory (DFT) and the supercell method. To carry out this study,
we started from a SiC bulk structure, a 2x2 cell was built and columns of Si and C atoms were removed to form pores with surfaces rich in C and Si.
The pore surface was passivated with hydrogen (H) and relaxed, then a hydrogen atom was replaced by a lithium (Li) atom and the structure was
relaxed again. Two cases were studied, one rich in Si with Li in one of the C and other rich in C with Li in one of the Si. The results show a reduction in
the band gap compared to the same cases without Li, so this material could be used to design supercapacitors.

Model

Elements

C Si

a) b)

H Li

c) d) e)

Figure 1. Top view of models. a) Bulk SiC b) 2x2 SIC supercell. c) Top image: Carbon rich pSiC. Bottom image: Silicon rich pSiC. d) Hydrogen passivated Top image: Carbon rich pSiC. Bottom image: Silicon rich
pSiC. e) Lithium dopped Top image: Carbon rich pSiC. Bottom image: Silicon rich pSiC.

Results Conclusions
DOS (a. u.) DOS (a. u.)

Li-dopped pSiC decreases the band gap

because lithium provedes extra states for both
cases. The model suggest that Li has better
absortion in C tan in Si, so this can be taken
Energy (eV)

advantage of in the case rich in silicon can

improve its band gap if Li is applied properly.
As table 1 shows, the reduction of the band
gap is evident. The result suggest that this
material could be used in materials
engineering or for the development of energy
storage devices such as supercapacitors.
a) b)

Table 1. Comparison of case without Li vs

case with Li. Acknowledgments
pSiC Si Si Li C C Li This work was supported by CONACyT and
eV 1.86 1.347 2.897 2.47 BEIFI program, proyect 20200268 of the SIP-IPN.
c)

To the colleages of the GIN, whose advises and

Figure 2. a) Band structure and DOS of carbon rich pSiC without Li vs carbon rich pSiC dopped with Li. b) Band structure and DOS of silicon
rich pSiC without Li vs silicon rich pSiC dopped with Li. c) Top image: Band structure and partial density of states of silicon rich pSiC dopped knoeledge contributed to the realization of this
with Li. Bottom image: Band structure and partial density of states of carbon rich pSiC dopped with Li. work.