NBO, AIM, and TD-DFT assisted screening of BNNT optimum diameter on ethyl phosphorodimethylamidocyanidate sensor design

GRAPHICAL ABSTRACT

ABSTRACT

A computational study based on DFT calculations was performed to investigate the effect of phosphorodimethylamidocyanidate (PDMAC) molecule adsorption on the surface of pure and Ga-doped (4,0), (5,0), (6,0), (7,0), and (8,0) zigzag boron-nitride nanotubes (BNNTs). Our results reveal that the interactions between PDMAC molecule and (5,0), (6,0), (7,0), and (8,0) BNNTs are weak. However, according to the AIM and NBO analysis the PDMAC exhibits strong affinity towards the (4,0) BNNT with appreciable adsorption energy (−111.03 kJ/mol). The adsorption of PDMAC molecule onto the (4,0) BNNT affect the electronic conductance, hypsochromic, and hyperchromic shifts in the calculated UV-Visible spectrum. Based on the obtained results, it is expected that the pristine and Ga-doped (4,0) BNNT could be promising candidates in gas sensor devices for detecting the PDMAC molecule.

KEYWORDS:

• Boron-nitride nanotube
• gas sensing
• physisorption
• NBO analysis
• hypsochromic shift

Acknowledgments

The authors gratefully acknowledge the support of Payame Noor University. This paper is dedicated to our beloved teacher professor Issa Yavari, without whose sincere assistance this work would not have materialized. In addition, the authors express their special thanks to M. Salary for his cordial cooperation.