First principle study on gas sensor mechanism of black-AsP monolayer

Xu Qiang; Duan Kang; Xie Hao; Zhang Qin-Rong; Liang Ben-Quan; Peng Zhen-Kai; Li Wei

doi:10.7498/aps.70.20201952

Abstract

Since the successful synthesis of graphene, two-dimensional materials, including hexagonal boron nitride and transition mental dichalcogenides, have attracted wide attention due to their extraordinary properties and extensive applications. Recent researches have revealed that the sensing system based on graphene or MoS₂ can efficiently sense various gas molecules. However, the utility of these materials is limited by their inherent weakness, i.e. the zero bandgap in graphene and the relatively low mobility in MoS₂, which impede their applications in electronic devices. This further stimulates the motivation of researchers to find more novel 2D materials. Black arsenic phosphide (AsP) monolayer, a novel two-dimensional nanomaterial with the characteristics of model direct bandgap and superhigh carrier mobility, is an ideal material for gas sensor. Here in this work, we investigate the electronic and magnetic properties of monolayer AsP absorbed with small gas molecules by using first-principle calculations based on density functional theory. Four initial absorption sites are selected to explore the optimal absorption positions of CO, CO₂, NH₃, SO₂, NO and NO₂ absorbed on the monolayer AsP. The purpose is to calculate the optimal absorption configurations, the absorption energy, absorption distance, and charge transfer, thereby investigating the absorption types. The results revel that the monolayer AsP is sensitive to NO₂ gas and SO₂ gas via strong physical absorption, and NO gas by chemical absorption, forming a new bond between N atom and O atom. The CO, CO₂ and NH₃ gas are absorbed on AsP monolayer with weak van Waals force. From the point of view of charge transfer, the CO, CO₂, and NH₃ molecules are one order of magnitude smaller than SO₂, NO and NO₂, approximately 0.03e and the charge transfer of NO gas is 0.21e, highest in all gases. Besides, the effects of absorption on the electrons of AsP are investigated. The results show that the absorption of CO, CO₂ and NH₃ molecules have little effect on band structure, and that the absorption of SO₂ molecule increases the bandgap. The absorption of magnetic gas NO and NO₂ reduce the bandgap by introducing impurity level near Fermi level, giving rise to their magnetic moments of 0.83μ_B and 0.78μ_B and making the whole system magnetic. Theoretical research shows that monolayer AsP is sensitive to NO, NO₂ and SO₂ gas molecules, which provides theoretical guidance for the experimental preparation of gas sensors band on black arsenic phosphorus.

Keywords:

Authors and contacts

1.
Jiangsu Provincial Optical Communication Engineering Technology Research Center, College of Electronic and Optical Engineering and College of Microelectronics, Nanjing Universuty of Posts and Telecommunications, Nanjing 210023, China
2.
State Key Laboratory of Luminescent Materials and Devices, South China University of Technology, Guangzhou 510641, China
3.
State Key Laboratory of Millimeter Waves, Southeast University, Nanjing 210096, China
4.
National Laboratory of Solid State Microstructures, School of Physics, Nanjing University, Nanjing 210093, China

Corresponding author: Li Wei, liw@njupt.edu.cn

Funds: Project supported by the China Postdoctoral Science Foundation (Grant No. 2018T110480), the Natural Science Foundation of Institutions of Higher Education of Jiangsu Province, China (Grant No. 20KJA510001), the Open Fund of State Key Laboratory of Luminescent Materials and Devices of South China of Technology, China (Grant No. 2020-skllmd-03), the Open Fund of State Key Laboratory of Millimeter Waves of Southeast University, China (Grant No. K202003), the Open Fund of State Key Laboratory of Solid Microstructure Physics of Nanjing University, China (Grant No. M32001), and the Open Fund of Jiangsu Optical Communication Engineering Technology Research Center, China (Grant No. ZXF201904)

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References

[1]	Kong J, Franklin N R, Zhou C, Chapline M G, Peng S, Cho K, Dai H 2000 Science 287 622 Google Scholar
[2]	Bao H, Yu S, Tong D Q 2010 Nature 465 909 Google Scholar
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[45]	Lee S Y, Ito E, Kang H, Hara M, Lee H, Noh J 2014 J. Phys. Chem. C 118 8322 Google Scholar

Cited By

图 1 (a)黑磷砷的顶部和侧面图; (b) 本征黑磷砷的能带图

Figure 1. (a) Illustration of top and side view of AsP monolayer; (b) electronic band of pristine AsP.

DownLoad: Full-Size Img PowerPoint

图 2 (a) 4个不同吸附点位图; (b) CO, (c) CO₂, (d) NH₃, (e) SO₂, (f) NO, (g) NO₂气体在单层AsP上的吸附图

Figure 2. (a) Schematic diagram of four different absorption sites; the most favorable configurations of monolayer AsP with (b) CO, (c) CO₂, (d) NH₃, (e) SO₂, (f) NO and (g) NO₂ absorption.

DownLoad: Full-Size Img PowerPoint

图 3 CO, CO₂, NH₃, SO₂, NO, NO₂与单层AsP之间的吸附距离和吸附能

Figure 3. Absorption distance and absorption energy for CO, CO₂, NH₃, SO₂, NO and NO₂ on AsP monolayer.

DownLoad: Full-Size Img PowerPoint

图 4 (a) CO, (b) CO₂, (c) NH₃和(d) SO₂吸附在单层AsP表面的能带结构; (e), (f) NO和 (g), (h) NO₂吸附在单层AsP表面的能带结构图, 其中黑线和蓝线分别表示自旋向上和自旋向下的能带结构

Figure 4. Band structure of (a) CO, (b) CO₂, (c) NH₃ and (d) SO₂ absorbed on AsP monolayer; the band structure of (e), (f) NO and (g), (h) NO₂ absorbed on AsP monolayer, where the black and blue line represent the band structure of spin-up and spin-down, respectively.

DownLoad: Full-Size Img PowerPoint

图 5 (a) CO, (b) CO₂, (c) NH₃, (d) SO₂, (e) NO和(f) NO₂吸附在单层AsP上的态密度和分态密度图, 其中黑线和红线分别是原始AsP的态密度和吸附气体后的态密度图

Figure 5. Density of states (DOS) of (a) CO, (b) CO₂, (c) NH₃, (d) SO₂, (e) NO and (f) NO₂ absorbed on AsP monolayer, respectively. The black and red line represent the DOS of pristine AsP and gases absorbed on AsP.

DownLoad: Full-Size Img PowerPoint

表 1 不同气体吸附的吸附能、转移电荷数量、气体分子的磁矩和恢复时间, 括号里数值是与Mulliken分析法对比的结果

Table 1. The absorption energy (E_ad), the charge transfer from basic material to gas molecule (ρ), the local magnetic on gas molecule (Spin) and the recovery time (τ) for gas desorption from material. The values in brackets are the results of comparison with Mulliken analysis.

气体	E_ad /eV	ρ/e	Spin/ μ_B	τ/s
CO	–0.135	–0.03 (0.02)	0	1.8 × 10^–10
CO₂	–0.156	–0.01 (–0.04)	0	4.03 × 10^–10
NH₃	–0.131	–0.02 (–0.04)	0	1.5 × 10^–10
SO₂	–0.363	–0.15 (0.05)	0	1.2 × 10^–6
NO	–0.79	–0.21 (–0.20)	0.83	15.7
NO₂	–0.46	–0.14 (–0.01)	0.78	4.8 × 10^–5

DownLoad: CSV

[1]	Kong J, Franklin N R, Zhou C, Chapline M G, Peng S, Cho K, Dai H 2000 Science 287 622 Google Scholar
[2]	Bao H, Yu S, Tong D Q 2010 Nature 465 909 Google Scholar
[3]	Esrafili M D 2019 Phys. Lett. A 383 1607 Google Scholar
[4]	Chen X, Shen Y, Zhou P, Zhao S, Zhong X, Li T, Han C, Wei D, Meng D 2019 Sens. Actuators, B 280 151 Google Scholar
[5]	Li W, Ding C, Li J, Ren Q, Bai G, Xu J 2020 Appl. Surf. Sci. 502 144140 Google Scholar
[6]	丁超, 李卫, 刘菊燕, 王琳琳, 蔡云, 潘沛锋 2018 物理学报 67 213102 Google Scholar Ding C, Li W, Liu J Y, Wang L L, Cai Y, Pan P F 2018 Acta Phys. Sin. 67 213102 Google Scholar
[7]	Manzeli S, Ovchinnikov D, Pasquier D, Yazyev O V, Kis A 2017 Nat. Rev. Mater. 2 17033 Google Scholar
[8]	Mousavi H 2011 Commun. Theor. Phys. 56 373 Google Scholar
[9]	Xia W, Hu W, Li Z, Yang J 2014 Phys. Chem. Chem. Phys. 16 22495 Google Scholar
[10]	Geim A K, Novoselov K S 2007 Nat. Mater. 6 183 Google Scholar
[11]	Huang B, Li Z, Liu Z, Zhou G, Hao S, Wu J, Gu B L, Duan W 2008 J. Phys. Chem. C 112 13442 Google Scholar
[12]	Sarkar D, Xie X, Kang J, Zhang H, Liu W, Navarrete J, Moskovits M, Banerjee K 2015 Nano Lett. 15 2852 Google Scholar
[13]	Tian X Q, Liu L, Wang X R, Wei Y D, Gu J, Du Y, Yakobson B I 2017 J. Mater. Chem. C 5 1463 Google Scholar
[14]	Zhang Y H, Chen Y B, Zhou K G, Liu C H, Zeng J, Zhang H L, Peng Y 2009 Nanotechnology 20 185504 Google Scholar
[15]	Yuan W, Shi G 2013 J. Mater. Chem. A 1 10078 Google Scholar
[16]	Kaasbjerg K, Thygesen K S, Jacobsen K W 2012 Phys. Rev. B 85 115317 Google Scholar
[17]	Zhou L, Kou L, Sun Y, Felser C, Hu F, Shan G, Smith S C, Yan B, Frauenheim T 2015 Nano Lett. 15 7867 Google Scholar
[18]	Eswaraiah V, Zeng Q, Long Y, Liu Z 2016 Small 12 3480 Google Scholar
[19]	Jyothi M S, Nagarajan V, Chandiramouli R 2020 Chem. Phys. 538 110896 Google Scholar
[20]	Kou L, Frauenheim T, Chen C 2014 J. Phys. Chem. Lett. 5 2675 Google Scholar
[21]	Osters O, Nilges T, Bachhuber F, Pielnhofer F, Weihrich R, Schöneich M, Schmidt P 2012 Angew. Chem. Int. Ed. 51 2994 Google Scholar
[22]	Yang A, Wang D, Wang X, Zhang D, Koratkar N, Rong M 2018 Nano Today 20 13 Google Scholar
[23]	Jing Y, Ma Y, Li Y, Heine T 2017 Nano Lett. 17 1833 Google Scholar
[24]	Niu F, Cai M, Pang J, Li X, Yang D, Zhang G 2019 Vacuum 168 108823 Google Scholar
[25]	Zhu Z, Guan J, Liu D, Tománek D 2015 ACS Nano 9 8284 Google Scholar
[26]	Guo S, Zhang Y, Ge Y, Zhang S, Zeng H, Zhang H 2019 Adv. Mater. 31 e1902352 Google Scholar
[27]	He Y, Xiong S, Xia F, Shao Z, Zhao J, Zhang X, Jie J, Zhang X 2018 Phys. Rev. B 97 085119 Google Scholar
[28]	Kocabas T, Cakir D, Gulseren O, Ay F, Kosku Perkgoz N, Sevik C 2018 Nanoscale 10 7803 Google Scholar
[29]	Liu X, Ni Y X, Wang H Y, Wang H 2020 Chin J. Chem. Phys. 33 311 Google Scholar
[30]	Tang J P, Xiao W Z, Wang L L 2018 Mater. Sci. Eng., B 228 206 Google Scholar
[31]	Xiao W Z, Xiao G, Rong Q Y, Wang L L 2018 Mater. Res. Express 5 035903 Google Scholar
[32]	Liu B, Köpf M, Abbas A N, Wang X, Guo Q, Jia Y, Xia F, Weihrich R, Bachhuber F, Pielnhofer F, Wang H, Dhall R, Cronin S B, Ge M, Fang X, Nilges T, Zhou C 2015 Adv. Mater. 27 4423 Google Scholar
[33]	Krebs H, Holz W, Worms K H 1957 Chem. Ber. 90 1031 Google Scholar
[34]	Yu W, Niu C Y, Zhu Z, Wang X, Zhang W B 2016 J. Mater. Chem. C 4 6581 Google Scholar
[35]	Xie M, Zhang S, Cai B, Huang Y, Zou Y, Guo B, Gu Y, Zeng H 2016 Nano Energy 28 433 Google Scholar
[36]	Imai Y, Mukaida M, Tsunoda T 2001 Thin Solid Films 381 176 Google Scholar
[37]	Blöchl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[38]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[39]	Setyawan W, Curtarolo S 2010 Comput. Mater. Sci. 49 299 Google Scholar
[40]	Hirshfeld F L 1977 Theor. Chim. Acta 44 129 Google Scholar
[41]	Liu C, Liu C S, Yan X 2017 Phys. Lett. A 381 1092 Google Scholar
[42]	Heyd J, Scuseria G E 2003 J. Chem. Phys. 118 8207 Google Scholar
[43]	Abbas A N, Liu B, Chen L, Ma Y, Cong S, Aroonyadet N, Köpf M, Nilges T, Zhou C 2015 ACS Nano 9 5618 Google Scholar
[44]	Bai L, Zhou Z 2007 Carbon 45 2105 Google Scholar
[45]	Lee S Y, Ito E, Kang H, Hara M, Lee H, Noh J 2014 J. Phys. Chem. C 118 8322 Google Scholar

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