Elsevier

Physics Letters A

Volume 384, Issue 29, 19 October 2020, 126775
Physics Letters A

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

https://doi.org/10.1016/j.physleta.2020.126775Get rights and content
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Highlights

  • Gas sensing of modified graphene oxide is investigated by DFT.

  • The surface of graphene system is modified with epoxy (O) and hydroxyl (OH) groups.

  • The graphene systems (G–O, G–OH, and G–O–OH) are tested for sensitivity towards H2Se, H2Te, and PH3 gases.

  • Adsorption energy, adsorption distance, charge transfer, density of states, and band structure are investigated.

  • The gas adsorption capacity of the modified systems has been enhanced upon modification.

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.

Keywords

Graphene oxide
Charge transfer
Gas sensor
Adsorption energy
DFT

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