First principle investigation of H2Se, H2Te and PH3 sensing based on graphene oxide

Ehab Salih,Ahmad I Ayesh

doi:10.1016/j.physleta.2020.126775

Abstract

Detecting toxic gases is of great importance to protect our health and preserve the quality of life. In this work, graphene (G) and graphene oxide with three different modifications (G–O, G–OH, and G–O–OH) have been used to detect hydrogen selenide (H2Se), hydrogen telluride (H2Te), and phosphine (PH3) molecules based on Atomistic ToolKit Virtual NanoLab (ATK-VNL) package. The adsorption energy (Eads), adsorption distance (D), charge transfer (ΔQ), density of states (DOS), and band structure have been investigated to confirm the adsorption of H2Se, H2Te, and PH3 on the surface of G, G–O, G–OH, and G–O–OH systems. The results of G revealed highest Eads for the case of H2Te with −0.143 eV. After the functionalization of G surface, the adsorption parameters reflected an improvement due to the presence of the functional groups. Particularly, the highest adsorption energy was found between G–O system and H2Se gas with Eads of −0.319 eV. The smallest adsorption distance was found between G–OH system and H2Se gas. The highest charge transfer was found for the case of H2Se gas adsorbed on G–O–OH system. By thorough comparison of the adsorption energy, adsorption distance, and charge transfer between G, G–O, G–OH, and G–O–OH systems and the three gases, G–O–OH system can be considered as a potential sensor for H2Se gas.

Highlights

The great improvements in industry and technology in recent decades turned the quality of life to be much easier than before in ancient times
PH3 is a toxic gas used mainly in agriculture to overcome the existence of insects, it is utilized in silicon device fabrication as a dopant, and used for fabrication of phase change catalysts as well as ligands [8]
The results reveal that the adsorption energy of H2Te on G is the highest with Eads of −0.143 eV

Summary

Introduction

The great improvements in industry and technology in recent decades turned the quality of life to be much easier than before in ancient times. These improvements are associated with the release of some unuseful substances in forms of solids, liquids, and toxic gases that affect negatively our health [1,2]. H2Te, on the other hand, can be generated in natural gas and crude petroleum, and it may be generated through decomposition that occur for organic matter It is a colorless gas with the same structure of H2Se and its existence in air may last for a while and can be smelled as rotting garlic at low concentrations. A considerable trend of research has been published in the recent decades on the investigation of either experimental or theoretical gas sensors with high sensitivity [10,11,12,13,14,15,16,17,18,19]

Results

Discussion

Conclusion