First-Principle Study on the Gas Sensing Properties of C2H6 and C6H6 with Pt Modified AlN Monolayer

doi:10.16553/j.cnki.issn1000-985x.2024.0314

Abstract

Abstract: This paper systematically studied the adsorption characteristics of C₂H₆and C₆H₆on aluminum nitride （AlN） and Pt modified AlN monolayers using first-principles calculations. The research results indicate that， for C₂H₆， intrinsic AlN monolayer exhibits lower adsorption energy and charge transfer amount， resulting in poor sensitivity of AlN monolayer to C₂H₆. Further research has shown that even after Pt modification， the adsorption performance of AlN monolayers for C₂H₆ has not significantly improved. Therefore， AlN is not suitable as a gas sensing material for detecting C₂H₆. In contrast， the adsorption energy of C₆H₆on Pt modified AlN monolayer is -0.564 eV， indicating that Pt modification enhances the adsorption capacity of AlN monolayers for C₆H₆. In addition， due to changes in bandgap and work function， Pt modified AlN monolayers exhibit higher sensitivity to C₆H₆. More importantly， the moderate adsorption energy and short recovery time at room temperature （3.45×10^-4 s） indicate that Pt modified AlN monolayers have high sensitivity and good repeatability in detecting C₆H₆ molecules. The research results provide a microscopic explanation for the adsorption behavior of C₂H₆ and C₆H₆ on Pt modified AlN monolayers， promoting the further application of AlN based materials in the field of gas sensing.

Key words: AlN monolayer; adsorption; Pt modify; first-principles; electronic structure; C₂H₆; C₆H₆

CLC Number:

O647.3

MO Qiuyan, WU Jiayin, JING Tao. 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): 1050-1060.

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

Table 1 Energy of C2H6 and C6H6 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

Fig.4 The most stable configuration of intrinsic AlN monolayer adsorbed gas molecules

Table 2 Adsorption energy （Ead）， adsorption distance （d）， charge transfer （?Q）， band gap （Eg） and work function （Φ） of C2H6 and C6H6 gas molecules adsorbed by intrinsic AlN monolayer

	E_ad/eV	d/Å	∆Q/e	E_g/eV	$Φ$ /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

	E_ad/eV	d/Å	∆Q/e	E_g/eV	$Φ$ /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

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

Table 3 Energy of C2H6 and C6H6 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

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.10 Electronic structure of gas molecules adsorbed by Pt-AlN

Fig.11 Recovery time and work function of gas molecules adsorbed by Pt-AlN

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First-Principle Study on the Gas Sensing Properties of C₂H₆ and C₆H₆ with Pt Modified AlN Monolayer

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