Functionalization of α-In2Se3 Monolayer via Adsorption of Small Molecule for Gas Sensing

被引：16

作者：

Xie, Zhi ^{[1
]}

Yang, Fugui ^{[2
]}

Xu, Xuee ^{[1
]}

Lin, Rui ^{[1
]}

Chen, Limin ^{[1
]}

机构：

[1] Fujian Agr & Forestry Univ, Coll Mech & Elect Engn, Fuzhou, Fujian, Peoples R China

[2] Fujian Jiangxia Univ, Sch Elect Informat Sci, Fuzhou, Fujian, Peoples R China

来源：

FRONTIERS IN CHEMISTRY | 2018年 / 6卷

关键词：

2D materials; first-principles calculation; In2Se3; charge transfer; gas sensor; INSE MONOLAYER; AB-INITIO; 1ST-PRINCIPLES; GRAPHENE; STRAIN;

D O I：

10.3389/fchem.2018.00430

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Based on first-principles calculations, the adsorption of NO and NO2 gas molecules on the alpha-In2Se3 monolayer have been studied. The adsorption configuration, adsorption energy, electronic structure and charge transfer properties are investigated. It is found that the charge transfer processes of NO and NO2 adsorbed on the surface of alpha-In2Se3 monolayer exhibit electron donor and acceptor characteristics, respectively. After the adsorption of the molecules, the alpha-In2Se3 monolayers have new states near the Fermi level induced by NO and NO2, which can trigger some new effects on the conducting and optical properties of the materials, with potential benefits to gas selectivity. The present work provides new valuable results and theoretical foundation for potential applications of the In2Se3-based gas sensor.

引用

页数：6

共 32 条

[1] Recent Advances in Two-Dimensional Materials beyond Graphene
Bhimanapati, Ganesh R.
Lin, Zhong
Meunier, Vincent
Jung, Yeonwoong
Cha, Judy
Das, Saptarshi
Xiao, Di
Son, Youngwoo
Strano, Michael S.
Cooper, Valentino R.
Liang, Liangbo
Louie, Steven G.
Ringe, Emilie
Zhou, Wu
Kim, Steve S.
Naik, Rajesh R.
Sumpter, Bobby G.
Terrones, Humberto
Xia, Fengnian
Wang, Yeliang
Zhu, Jun
Akinwande, Deji
Alem, Nasim
Schuller, Jon A.
Schaak, Raymond E.
Terrones, Mauricio
Robinson, Joshua A.
[J]. ACS NANO, 2015, 9 (12) : 11509 - 11539
[2] Room-temperature ferromagnetism in graphite driven by two-dimensional networks of point defects
Cervenka, J.
Katsnelson, M. I.
Flipse, C. F. J.
[J]. NATURE PHYSICS, 2009, 5 (11) : 840 - 844
[3] Two-Dimensional Indium Selenides Compounds: An Ab Initio Study
Debbichi, L.
Eriksson, O.
Lebegue, S.
[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2015, 6 (15): : 3098 - 3103
[4] Sensitive Electronic-Skin Strain Sensor Array Based on the Patterned Two-Dimensional α-In2Se3
Feng, Wei
Zheng, Wei
Gao, Feng
Chen, XiaoShuang
Liu, Guangbo
Hasan, Tawfique
Cao, WenWu
Hu, PingAn
[J]. CHEMISTRY OF MATERIALS, 2016, 28 (12) : 4278 - 4283
[5] Van der Waals heterostructures
Geim, A. K.
Grigorieva, I. V.
[J]. NATURE, 2013, 499 (7459) : 419 - 425
[6] Extraordinary Photoresponse in Two-Dimensional In2Se3 Nanosheets
Jacobs-Gedrim, Robin B.
Shanmugam, Mariyappan
Jain, Nikhil
Durcan, Christopher A.
Murphy, Michael T.
Murray, Thomas M.
Matyi, Richard J.
Moore, Richard L., II
Yu, Bin
[J]. ACS NANO, 2014, 8 (01) : 514 - 521
[7] Environmental applications using graphene composites: water remediation and gas adsorption
Kemp, K. Christian
Seema, Humaira
Saleh, Muhammad
Le, Nhien H.
Mahesh, Kandula
Chandra, Vimlesh
Kim, Kwang S.
[J]. NANOSCALE, 2013, 5 (08) : 3149 - 3171
[8] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Kresse, G
Furthmuller, J
[J]. COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) : 15 - 50
[9] First-principles studies of effects of layer stacking, opposite atoms, and stacking order on two-photon absorption of two-dimensional layered silicon carbide
Lan, You-Zhao
[J]. COMPUTATIONAL MATERIALS SCIENCE, 2018, 151 : 231 - 239
[10] Sensing Behavior of Atomically Thin-Layered MoS2 Transistors
Late, Dattatray J.
Huang, Yi-Kai
Liu, Bin
Acharya, Jagaran
Shirodkar, Sharmila N.
Luo, Jiajun
Yan, Aiming
Charles, Daniel
Waghmare, Umesh V.
Dravid, Vinayak P.
Rao, C. N. R.
[J]. ACS NANO, 2013, 7 (06) : 4879 - 4891

← 1 2 3 4 →