Impact of Bi Doping into Boron Nitride Nanosheets on Electronic and Optical Properties Using Theoretical Calculations and Experiments

• Published in: Nanoscale research letters Vol. 16; no. 1; p. 82
• Main Authors: Ikram, Muhammad, Wakeel, Muhammad, Hassan, Jahanzeb, Haider, Ali, Naz, Sadia, Ul-Hamid, Anwar, Haider, Junaid, Ali, Salamat, Goumri-Said, Souraya, Kanoun, Mohammed Benali
• Format: Journal Article
• Language: English
• Published: New York Springer US 12-05-2021; Springer Nature B.V; SpringerOpen
• Subjects: Absorption; Absorption spectra; Antimicrobial; Bactericidal activity; Bi-doped boron nitride; Binding; Biodegradation; Bismuth; Boron; Boron nitride; Catalytic activity; Chemistry and Materials Science; Density functional theory; Dihydrofolate reductase; DNA topoisomerase; Dopants; Doping; E coli; HR-TEM; Liquid phases; Materials Science; Mathematical analysis; Molecular docking; Molecular Medicine; Nano Express; Nanochemistry; Nanoscale Science and Technology; Nanosheets; Nanotechnology; Nanotechnology and Microengineering; Optical properties; Red shift; Bi-doped boron nitride; Antimicrobial; Boron nitride; Nanosheets; HR-TEM
• ISSN: 1931-7573; 1556-276X; 1556-276X
• DOI: 10.1186/s11671-021-03542-x

In the present work, boron nitride (BN) nanosheets were prepared through bulk BN liquid phase exfoliation while various wt. ratios (2.5, 5, 7.5 and 10) of bismuth (Bi) were incorporated as dopant using hydrothermal technique. Our findings exhibit that the optical investigation showed absorption spectra in near UV region. Density functional theory calculations indicate that Bi doping has led to various modifications in the electronic structures of BN nanosheet by inducing new localized gap states around the Fermi level. It was found that bandgap energy decrease with the increase of Bi dopant concentrations. Therefore, in analysis of the calculated absorption spectra, a redshift has been observed in the absorption edges, which is consistent with the experimental observation. Additionally, host and Bi-doped BN nanosheets were assessed for their catalytic and antibacterial potential. Catalytic activity of doped free and doped BN nanosheets was evaluated by assessing their performance in dye reduction/degradation process. Bactericidal activity of Bi-doped BN nanosheets resulted in enhanced efficiency measured at 0–33.8% and 43.4–60% against
S. aureus
and 0–38.8% and 50.5–85.8% against
E. coli
, respectively. Furthermore, In silico molecular docking predictions were in good agreement with in-vitro bactericidal activity. Bi-doped BN nanosheets showed good binding score against DHFR of
E. coli
(− 11.971 kcal/mol) and
S. aureus
(− 8.526 kcal/mol) while binding score for DNA gyrase from
E. coli
(− 6.782 kcal/mol) and
S. aureus
(− 7.819 kcal/mol) suggested these selected enzymes as possible target.