A DFT investigation of an InP bilayer: A potential gas sensor with promising
adsorption and optical response
الباحث الأول:
Warood Kream Alaarage
الباحثين الآخرين:
, Abbas H. Abo Nasria
, Adel H. Omran Alkhayatt
المجلة:
Computational and Theoretical Chemistry , ScienceDirect
تاريخ النشر:
25 يونيو، 2023
مختصر البحث:
In this study first-principles calculations based on density functional theory (DFT) were performed to study the
nature of the electronic and optical characteristics of the gases CO2, CO, H2S, SO, and SO2 adsorption on indium
phosphate InP bilay…
In this study first-principles calculations based on density functional theory (DFT) were performed to study the
nature of the electronic and optical characteristics of the gases CO2, CO, H2S, SO, and SO2 adsorption on indium
phosphate InP bilayer surface. Four initial adsorption sites were chosen to investigate the more effective and
sensitive adsorption location for the adsorbed gases. Our findings indicate that the adsorption of CO2 gas exhibits
a physical nature, in contrast to the chemical nature gases. Delocalized electrons are observed in the interlayer
region in the ELF of CO2 on the InP bilayer. This result suggests the absence of a chemical bond between the CO2
gas molecule and the InP bilayer. According to an analysis, a gas molecule’s adsorption might be influenced by
InP bilayer’s optical properties. Overall, the calculations demonstrate an excellent potential of InP bilayer to act
as a gas sensor for studies gases.