Author/Authors :
Mohajeri, Sahar Department of Chemistry - Ardabil Branch, -Islamic Azad University - Ardabil , Noei, Maziar Department of Chemistry - College of Chemical Engineering - Mahshahr Branch - Islamic Azad University - Mahshahr , Salari, Ali Akbar Department of Chemistry - Yadegar-e-Imam Khomeini (RAH) Shahre Rey Branch - Islamic Azad University - Tehran , Hoseini, Zeynab Department of Chemistry - College of Chemical Engineering - Mahshahr Branch - Islamic Azad University - Mahshahr , Ahmadaghaei, Nastaran Department of Chemistry - College of chemistry - Yadegar-e-Imam Khomeini (RAH) Branch - Islamic Azad University - Tehran , Molaei, Nazanin Department of Chemistry College of Chemistry - Omidiyeh Branch - Islamic Azad University - Omidiyeh
Abstract :
Electrical sensitivity of a boron nitride nanosheet (BNNS) to phosphine (PH3) molecule
is studied using Density Functional Theory (DFT) calculations at the B3LYP/6-31G(d) level of theory.
The adsorption energy (Ead) of phosphine on the surface of pristine nanosheet is about -
678.96×1019eV. Pristine BNNS is a suitable adsorbent for phosphine and can be used in separation
processes or adsorption of phosphine toxic gas from environmental systems. Consequently, BNNS
is doped by Al atom and results show that the adsorption energy range is about - 28882.18×1019 to -
52097.61×1019eV which means an increase in adsorption energy. Moreover, the HOMO/LUMO
energy gap (Eg) reduces significantly. This reduction shows that the doped BNNS in the presence
of phosphine is a suitable semiconductor and generates an electrical signal. Therefore it can be used
potentially as phosphine toxic gas detection sensors in environmental systems.
Keywords :
Phosphine , DFT , Boron nitride nanosheet , Sensor
