Journal of Synthetic Crystals, Volume. 54, Issue 6, 1050(2025)
First-Principle Study on the Gas Sensing Properties of C2H6 and C6H6 with Pt Modified AlN Monolayer
Figures & Tables(14)
Fig. 1. （a） The most stable configuration of intrinsic AlN monolayer； （b） the most stable configuration of Pt-AlN monolayer； （c） differential charge density plot of Pt-AlN monolayer
Fig. 2. （a） Band structure of intrinsic AlN monolayer； （b） band structure of Pt-AlN monolayer； （c） density of states of Pt-AlN monolayer
Fig. 3. Different adsorption modes of intrinsic AlN monolayer adsorbed gas molecules at the H site
Fig. 4. The most stable configuration of intrinsic AlN monolayer adsorbed gas molecules
Fig. 5. Differential charge density map of gas molecules adsorbed by intrinsic AlN monolayer
Fig. 6. Electronic structure of gas molecules adsorbed by intrinsic AlN monolayer
Fig. 7. Different adsorption modes of gas molecules adsorbed by Pt-AlN monolayer at the H site
Fig. 8. The most stable configuration of gas molecules adsorbed by Pt-AlN
Fig. 9. Differential charge density plot of gas molecules adsorbed by Pt-AlN
Fig. 11. Recovery time and work function of gas molecules adsorbed by Pt-AlN
Table 1.
Energy of C<sub>2</sub>H<sub>6</sub> and C<sub>6</sub>H<sub>6</sub> gas molecules adsorbed by intrinsic AlN monolayer at different sites and configurations View tableView in ArticleTable 1.
Energy of C<sub>2</sub>H<sub>6</sub> and C<sub>6</sub>H<sub>6</sub> gas molecules adsorbed by intrinsic AlN monolayer at different sites and configurations Adsorption site Adsorption configuration Energy/eV Adsorption site Energy/eV H i -389.763 TAl -389.788 ii -389.717 -389.737 I -425.968 -425.556 II -425.598 -425.584 III -425.413 -425.488 TN i -389.765 B -389.739 ii -389.738 -389.729 I -425.813 -425.908 II -425.743 -425.627 III -425.504 -425.434
Table 2.
Adsorption energy （<i>E</i><sub>ad</sub>）， adsorption distance （<i>d</i>）， charge transfer （<i>∆Q</i>）， band gap （<i>E</i><sub>g</sub>） and work function （<inline-formula><alternatives><math id="M11" xmlns:mml="http://www.w3.org/1998/Math/MathML"><mi>Φ</mi></math><graphic specific-use="big" xlink:href="alternativeImage/6BB4EAB3-8FE0-4d10-872E-D30CF4ECDED0-M010.jpg" xmlns:xlink="http://www.w3.org/1999/xlink"><?fx-imagestate width="2.53999996" height="2.37066650"?></graphic><graphic specific-use="small" xlink:href="alternativeImage/6BB4EAB3-8FE0-4d10-872E-D30CF4ECDED0-M010c.jpg" xmlns:xlink="http://www.w3.org/1999/xlink"><?fx-imagestate width="2.53999996" height="2.37066650"?></graphic></alternatives></inline-formula>） of C<sub>2</sub>H<sub>6</sub> and C<sub>6</sub>H<sub>6</sub> gas molecules adsorbed by intrinsic AlN monolayer View tableView in ArticleTable 2.
Adsorption energy （<i>E</i><sub>ad</sub>）， adsorption distance （<i>d</i>）， charge transfer （<i>∆Q</i>）， band gap （<i>E</i><sub>g</sub>） and work function （<inline-formula><alternatives><math id="M11" xmlns:mml="http://www.w3.org/1998/Math/MathML"><mi>Φ</mi></math><graphic specific-use="big" xlink:href="alternativeImage/6BB4EAB3-8FE0-4d10-872E-D30CF4ECDED0-M010.jpg" xmlns:xlink="http://www.w3.org/1999/xlink"><?fx-imagestate width="2.53999996" height="2.37066650"?></graphic><graphic specific-use="small" xlink:href="alternativeImage/6BB4EAB3-8FE0-4d10-872E-D30CF4ECDED0-M010c.jpg" xmlns:xlink="http://www.w3.org/1999/xlink"><?fx-imagestate width="2.53999996" height="2.37066650"?></graphic></alternatives></inline-formula>） of C<sub>2</sub>H<sub>6</sub> and C<sub>6</sub>H<sub>6</sub> gas molecules adsorbed by intrinsic AlN monolayer Ead/eV d/Å ∆Q/e Eg/eV C2H6/AlN -0.184 2.990 0.022 2.897 5.238 C6H6/AlN -0.170 3.030 0.057 2.877 5.086 C2H6/Pt-AlN -0.091 3.537 0.001 1.926 5.256 C6H6/Pt-AlN -0.564 3.273 0.051 2.335 5.068
Table 3.
Energy of C<sub>2</sub>H<sub>6 </sub>and C<sub>6</sub>H<sub>6 </sub>gas molecules adsorbed by Pt-AlN monolayer at different sites and configurations View tableView in ArticleTable 3.
Energy of C<sub>2</sub>H<sub>6 </sub>and C<sub>6</sub>H<sub>6 </sub>gas molecules adsorbed by Pt-AlN monolayer at different sites and configurations Adsorption site Adsorption configuration Energy/eV Adsorption site Energy/eV H pi -394.872 TAl -394.843 pii -395.074 -394.872 vi -394.988 -394.882 PI -430.931 -430.615 VI -430.646 -430.773 VII -430.546 -430.525 VIII -430.788 -430.688 TN pi -394.802 B -394.768 pii -394.920 -394.912 vi -394.870 -394.843 PI -430.684 -430.640 VI -430.750 -430.702 VII -430.645 -430.529 VIII -430.711 -430.788
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Qiuyan MO, Jiayin WU, Tao JING. First-Principle Study on the Gas Sensing Properties of C2H6 and C6H6 with Pt Modified AlN Monolayer[J]. Journal of Synthetic Crystals, 2025, 54(6): 1050
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Received: Dec. 12, 2024
Accepted: --
Published Online: Jul. 8, 2025
The Author Email: Jiayin WU (jiayinwu@foxmail.com)
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