TY - JOUR
T1 - Effects of substitutional doping and vacancy formation on the structural and electronic properties of siligene
T2 - A DFT study
AU - Sosa, Akari Narayama
AU - Cid, Brandom Jhoseph
AU - Hernández-Hernández, Ivonne Judith
AU - Miranda, Álvaro
N1 - Publisher Copyright:
© 2021 Elsevier B.V.
PY - 2022/1/15
Y1 - 2022/1/15
N2 - Sensing and energy storage applications have originated studies about doping, decoration, functionalization, and vacancy creation in bidimensional nanostructures, to improve the interaction between adsorbents and adsorbates. In this context, siligene has not been explored in detail yet. Here, through Density Functional Theory (DFT) calculations, B, Al, Ga, C, Si, Ge, N, P, and As-doped siligene monolayers were systemically investigated. Also, we create mono-vacancies by removing Si or Ge atoms from siligene. We found that B and C atoms strongly interact with Ge and Si atoms. Also, the siligene with vacancies and the C-doped siligene widens the energy bandgap. We conclude that doped siligene could be considered for sensing and energy storage applications.
AB - Sensing and energy storage applications have originated studies about doping, decoration, functionalization, and vacancy creation in bidimensional nanostructures, to improve the interaction between adsorbents and adsorbates. In this context, siligene has not been explored in detail yet. Here, through Density Functional Theory (DFT) calculations, B, Al, Ga, C, Si, Ge, N, P, and As-doped siligene monolayers were systemically investigated. Also, we create mono-vacancies by removing Si or Ge atoms from siligene. We found that B and C atoms strongly interact with Ge and Si atoms. Also, the siligene with vacancies and the C-doped siligene widens the energy bandgap. We conclude that doped siligene could be considered for sensing and energy storage applications.
KW - 2D materials
KW - Binding energy
KW - DFT
KW - Doping
KW - Siligene
KW - Vacancies
UR - http://www.scopus.com/inward/record.url?scp=85116621570&partnerID=8YFLogxK
U2 - 10.1016/j.matlet.2021.130993
DO - 10.1016/j.matlet.2021.130993
M3 - Artículo
AN - SCOPUS:85116621570
SN - 0167-577X
VL - 307
JO - Materials Letters
JF - Materials Letters
M1 - 130993
ER -