Density Functional Theory Investigation of N2O and HCN Adsorption Behavior on SnSe Monolayers

doi:10.16553/j.cnki.issn1000-985x.2025.0163

Abstract

Abstract: The adsorption behavior， electronic characteristics， and gas sensing performance of β-SnSe monolayers toward N₂O and HCN molecules were systematically investigated using density functional theory. Optimized adsorption configurations reveal that both gases are physisorbed onto the SnSe surface， with HCN exhibiting stronger interactions. Adsorption energy calculations demonstrate the exothermic nature of these processes， indicating their thermodynamic feasibility for spontaneous gas capture under ambient conditions. The adsorption of HCN significantly increase the density of states near the Fermi level， thereby enhancing the electrical conductivity of the SnSe monolayer. Furthermore， rapid recovery behaviors for both gas species are observed at room temperature， confirming the excellent reversibility of the sensing system. Under a bias voltage of 1.2 V， the response sensitivity to HCN reaches 61.7%， markedly surpassing that of N₂O and outperforming existing two-dimensional sensing materials. Further highlighting the excellent performance of SnSe in HCN detection. These results not only reveal the sensing mechanism of SnSe toward HCN， but also provide theoretical support for the design of low-cost， highly sensitive， and reusable gas sensors suitable for real-time environmental monitoring applications.

Key words: two-dimensional material; gas sensing; first-principles; density functional theory; non-equilibrium Green’s function; β-SnSe

CLC Number:

TB34

WU Jiayin, WEI Jingting, LI Bin, LI Zongbao, MO Qiuyan. Density Functional Theory Investigation of N₂O and HCN Adsorption Behavior on SnSe Monolayers[J]. Journal of Synthetic Crystals, 2025, 54(12): 2173-2180.

Figures/Tables 7

Fig.1 Most stable configurations， and corresponding differential charge density distribution of SnSe monolayer before and after gas adsorption. Sn-terminated （a） and Se-terminated （b） of SnSe； most stable configuration of N2O （c） and HCN （e）； differential charge density of N2O （d） and HCN （f） adsorption

Table 1 Adsorption energies of gas molecules at different sites

吸附面	位置	N₂O方向¹	N₂O@SnSe体系能/eV	HCN方向¹	HCN@SnSe体系能量/eV
Sn	B₁	N	-150.085	H	-149.996
Sn	B₁	O	-149.996	N	-150.085
Sn	B₁	para	-150.046	para	-150.038
Sn	H₁	N	-150.068	H	-149.997
Sn	H₁	O	-149.993	N	-150.066
Sn	H₁	para	-149.950	para	-149.950
Sn	T_Se1	N	-150.077	H	-149.980
Sn	T_Se1	O	-151.699	N	-150.078
Sn	T_Se1	para	-149.945	para	-149.945
Sn	T_Sn1	N	-149.936	H	-150.004
Sn	T_Sn1	O	-150.005	N	-149.933
Sn	T_Sn1	para	-151.741	para	-150.029
Se	B₂	N	-150.013	H	-150.094
Se	B₂	O	-150.094	N	-150.014
Se	B₂	para	-150.069	para	-150.073
Se	H₂	N	-150.040	H	-150.091
Se	H₂	O	-150.091	N	-150.040
Se	H₂	para	-150.074	para	-150.074
Se	T_Se2	N	-149.966	H	-150.094
Se	T_Se2	O	-150.094	N	-149.962
Se	T_Se2	para	-151.755	para	-150.045
Se	T_Sn2	N	-150.009	H	-150.106
Se	T_Sn2	O	-150.106	N	-150.008
Se	T_Sn2	para	-151.766	para	-150.083

Table 2 Adsorption energy （Ead）， adsorption distance （d）， charge transfer （ΔQ）， and band gap （Eg） values

气体	E_ad/eV	d/Å¹	△Q/e	E_g/eV	类型
N₂O	-0.305	3.471	-0.026	2.173	施主
HCN	-0.384	3.115	-0.027	2.224	施主

Fig.2 Band structures of pristine （a）， N2O （b）， and HCN-adsorbed （c） SnSe monolayer

Fig.3 Total and partial DOS of gas molecules adsorption on SnSe monolayer （Fermi level is set as 0 eV）

Fig.4 Recovery time （τ） for gases adsorbed on SnSe monolayers at different temperatures （T）

Fig.5 Current-voltage characteristics （a） and sensitivity （b） of pristine and gas-adsorped SnSe monolayers

References 28

[1]	RAD A S. First principles study of Al-doped graphene as nanostructure adsorbent for NO₂ and N₂O： DFT calculations［J］. Applied Surface Science， 2015， 357： 1217-1224.
[2]	KANG M F， LIU T， SUN H M， et al. Blue phosphorus phase GeSe monolayer for nitrogenous toxic gas sensing： a DFT study［J］. Sensors and Actuators A： Physical， 2024， 365： 114861.
[3]	WANG Z H， WANG M X， HU X F. Adsorption and sensing performances of greenhouse gases （CO₂， CH₄， N₂O， and SF₆） on pristine and Pd-doped GeSe monolayer： a DFT study［J］. Sensors and Actuators A： Physical， 2024， 370： 115222.
[4]	MISHRA N， PANDEY B P， KUMAR B， et al. Investigation of sensing properties of NO _x adsorbed gas molecules on Fe-doped MoSe₂ monolayer［J］. IEEE Sensors Journal， 2022， 22（12）： 11665-11672.
[5]	MISHRA N， PANDEY B P， KUMAR B， et al. Phase transition impact on electronic and optical properties of Fe-doped MoSe₂ monolayer via N₂O adsorption［J］. Superlattices and Microstructures， 2021， 160： 107083.
[6]	LIANG B Q， LI W， REN Q Y， et al. Gas adsorption performance of Ta doped MoSe₂ based on first principles［J］. Results in Physics， 2022， 42： 105978.
[7]	PHILEMON K T， KORIR K K， MUSEMBI R J， et al. Engineering 2D MoS₂ for enhanced selectivity and sensitivity of selected green house gases （CO₂， CH₄ and N₂O）： an ab initio study［J］. Materialia， 2023， 29： 101785.
[8]	WANG Z H， WANG M X， HU X F， et al. Adsorption and sensing properties of greenhouse gases （CO₂， CH₄， N₂O and SF₆） on pristine and Cr modified WSe₂ monolayer based on density functional theory［J］. Colloids and Surfaces A： Physicochemical and Engineering Aspects， 2024， 689： 133621.
[9]	CHEN J H， CHEN J X， ZENG W， et al. Adsorption of HCN on WSe₂ monolayer doped with transition metal （Fe， Ag， Au， As and Mo）［J］. Sensors and Actuators A： Physical， 2022， 341： 113612.
[10]	HU Z Y， LI K Y， LU Y， et al. High thermoelectric performances of monolayer SnSe allotropes［J］. Nanoscale， 2017， 9（41）： 16093-16100.
[11]	CHATTERJI T， WDOWIK U D， JAGŁO G， et al. Soft-phonon dynamics of the thermoelectric β-SnSe at high temperatures［J］. Physics Letters A， 2018， 382（29）： 1937-1941.
[12]	LIU T H， QIN H B， YANG D G， et al. First principles study of gas molecules adsorption on monolayered β-SnSe［J］. Coatings， 2019， 9（6）： 390.
[13]	WU J Y， LI Z B， LIANG T L， et al. Density functional theory provides insights into β-SnSe monolayers as a highly sensitive and recoverable ozone sensing material［J］. Micromachines， 2024， 15（8）： 960.
[14]	KRESSE G， FURTHMÜLLER J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set［J］. Physical Review B， 1996， 54（16）： 11169-11186.
[15]	KRESSE G， FURTHMÜLLER J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set［J］. Computational Materials Science， 1996， 6（1）： 15-50.
[16]	PERDEW J P， BURKE K， ERNZERHOF M. Generalized gradient approximation made simple［J］. Physical Review Letters， 1996， 77（18）： 3865-3868.
[17]	GRIMME S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction［J］. Journal of Computational Chemistry， 2006， 27（15）： 1787-1799.
[18]	SOLER J M， ARTACHO E， GALE J D， et al. The SIESTA method for ab initio order-N materials simulation［J］. Journal of Physics Condensed Matter， 2002， 14（11）： 2745-2779.
[19]	MEIR Y， WINGREEN N S. Landauer formula for the current through an interacting electron region［J］. Physical Review Letters， 1992， 68（16）： 2512-2515.
[20]	MOMMA K， IZUMI F. VESTA 3 for three-dimensional visualization of crystal， volumetric and morphology data［J］. Journal of Applied Crystallography， 2011， 44（6）： 1272-1276.
[21]	WANG V， XU N， LIU J C， et al. VASPKIT： a user-friendly interface facilitating high-throughput computing and analysis using VASP code［J］. Computer Physics Communications， 2021， 267： 108033.
[22]	JIANG X G， ZHANG G H， YI W C， et al. Penta-BeP₂ monolayer： a superior sensor for detecting toxic gases in the air with excellent sensitivity， selectivity， and reversibility［J］. ACS Applied Materials & Interfaces， 2022， 14（30）： 35229-35236.
[23]	QIU P L， QIN Y X， BAI Y N. Ultra-sensitive methanol detection based on S-vacancy-enriched SnS： a combined theoretical and experimental investigation［J］. Vacuum， 2022， 198： 110880.
[24]	YONG Y L， CUI H L， ZHOU Q X， et al. C₂N monolayer as NH₃ and NO sensors： a DFT study［J］. Applied Surface Science， 2019， 487： 488-495.
[25]	GAURAV K， SANTHIBHUSHAN B， MEHLA R， et al. Investigating a fluorobenzene based single electron transistor as a toxic gas sensor［J］. Journal of Electronic Materials， 2021， 50（3）： 1022-1031.
[26]	YONG Y L， GAO R L， WANG X J， et al. Highly sensitive and selective room-temperature gas sensors based on B₆N₆H₆ monolayer for sensing SO₂ and NH₃： a first-principles study［J］. Results in Physics， 2022， 33： 105208.
[27]	SHUKLA A， GAUR N K. Adsorption of O₃， SO₃ and CH₂O on two dimensional SnS monolayer： a first principles study［J］. Physica B： Condensed Matter， 2019， 572： 12-17.
[28]	KADHIM M M， ABED Z T， RAYID R， et al. The Cd-decorated AlN nanotube as a potential chemical sensor for chloropicrin： DFT studies［J］. Computational and Theoretical Chemistry， 2023， 1220： 113982.

Density Functional Theory Investigation of N₂O and HCN Adsorption Behavior on SnSe Monolayers

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