Programme

P.100 -- Poster, VCTP-45

Date: Wednesday, 14 October 2020

Time: 08:30 - 10:00

Online presentation

Molecules on β_{12} borophene: chemical bonding analysis and van der Waals density functional assessment

Thi Luong Ta^{A,B}, Ikutaro Hamada^A, Yoshitada Morikawa^A, and Van An Dinh^B

^A Dept. of Precision Eng., Osaka Univ., ^B Dept. of Nanotech., Vietnam-Japan Univ.

Recently, β_{12} borophene has been received great attention due to its potential properties to be applied in electronic devices such as possessing spin gapless Dirac cone, rich band structure, and high Young’s modulus, etc. However, the interaction between common gases and β_{12} borophene has been still remaining ambiguous. To provide an insight into adsorption behavior of borophene, we study the interactions of β_{12} borophene towards five hazardous gases namely CO, NO, NH_3, NO_2, and CO_2 using van der Waals density functionals (vdW-DFs) method. Among considered gases, CO_2 is physisorbed meanwhile other gases have chemically bonding with β_{12} borophene. Notably, NO_2 exhibits its superior interaction with borophene, suggesting the potential of borophene in sensing or capturing this gas. Besides, we take into account the effects of vdW correlation models and constraint of geometry. We found that the adsorption energies given by vdW-DFs increase as the order of vdW-DF1  vdW-DF2 < optPBE-vdW < rev-vdW-DF2. Besides, CO and NH_3 are likely to be susceptible with the constraint on geometry of borophene. By COOP, PDOS and vibrational analysis, we also provide the details of orbital hybridization between atomic orbitals of boron and molecular orbitals of molecules; thereby, elucidating the adsorption mechanism, the origin of preferable adsorption site and redshift of molecules’ stretching modes. The results are expected to benefit experiments related to this topic in very near future.

Presenter: Dinh Van An