Co-doped zigzag graphene nanoribbon based gas sensor for sensitive detection of H<sub>2</sub>S: DFT study
<p dir="ltr">In this work, we present a highly sensitive gas sensor for the detection of poisonous hydrogen sulfide gas (H<sub>2</sub>S) based on copper and zinc co-doped zigzag graphene nanoribbon (Cu/Zn-ZGNR). The electronic properties as well as the sensing performance...
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2021
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إضافة وسم
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| الملخص: | <p dir="ltr">In this work, we present a highly sensitive gas sensor for the detection of poisonous hydrogen sulfide gas (H<sub>2</sub>S) based on copper and zinc co-doped zigzag graphene nanoribbon (Cu/Zn-ZGNR). The electronic properties as well as the sensing performance of Cu/Zn-ZGNR toward H<sub>2</sub>S were investigated employing density functional theory (DFT). The adsorption capacity of the newly developed Cu/Zn-ZGNR system was compared with both pristine ZGNR as well as doped Zn-ZGNR and Cu-ZGNR systems. The adsorption energy (E<sub>ads</sub>) of H<sub>2</sub>S/Zn-ZGNR and H<sub>2</sub>S/Cu-ZGNR systems were found to be −2.237 and −1.129 eV, respectively. For the case of H<sub>2</sub>S/Cu/Zn-ZGNR, the adsorption energy (E<sub>ads</sub>) and charge transfer (q) reflected an outstanding increase to −7.043 eV and −0.311 e, respectively, when compared with both pristine and doped systems: ZGNR, Zn-ZGNR, and Cu-ZGNR. Moreover, the adsorption distance (D) between H<sub>2</sub>S and Cu/Zn-ZGNR decreased remarkably to 2.23 Å and an S–Cu bond was generated. The response towards H<sub>2</sub>S of the developed ZGNR, Zn-ZGNR, Cu-ZGNR, and Cu/Zn-ZGNR gas sensors has been investigated as well. Particularly, the response of H<sub>2</sub>S to Cu/Zn-ZGNR system demonstrated a significant high value of 48.92%. Therefore, the newly developed co-doped Cu/Zn-ZGNR based gas sensor can be recommended as a highly sensitive H<sub>2</sub>S</p><h2>Other Information</h2><p dir="ltr">Published in: Superlattices and Microstructures<br>License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1016/j.spmi.2021.106900" target="_blank">https://dx.doi.org/10.1016/j.spmi.2021.106900</a></p> |
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