CO adsorption on two-dimensional 2H-ZrO2 and its effect on the interfacial electronic properties: implications for sensing

被引:37
作者
Ali, Mubashar [1 ]
Munir, Junaid [2 ]
Khan, M. Junaid Iqbal [3 ]
Yousaf, Masood [1 ]
Younis, M. W. [4 ]
Saeed, M. A. [1 ]
机构
[1] Univ Educ, Dept Phys, Lahore, Pakistan
[2] Riphah Int Univ, Dept Phys, Lahore, Pakistan
[3] Bahauddin Zakariya Univ, Dept Phys, Lab Theoret & Expt Phys, Multan 60800, Pakistan
[4] Univ Management & Technol, Dept Chem, C-2 Johar Town, Lahore 54770, Pakistan
关键词
CO adsorption; TMDs; 2D materials; interfacial properties; gas detection; TRANSITION-METAL DICHALCOGENIDES; GREENHOUSE-GAS EMISSIONS; DENSITY-OF-STATES; SINGLE-LAYER; MOLYBDENUM-DISULFIDE; MOS2; MONOLAYER; NANOSHEETS; EXFOLIATION; STORAGE;
D O I
10.1088/1402-4896/acfa42
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Environmental pollution is commonly caused by direct and indirect greenhouse gasses and various traces of toxic gasses. CO is a tasteless, colourless and highly hazardous greenhouse gas that can bind with the hemoglobin much easier than oxygen. Materials with effective CO sensing capability are highly desirable. In this work, we have studied the repercussions of the molecular adsorption of toxic carbon monoxide (CO) on the structural, electronic, interfacial electronic and gas sensing properties of the two-dimensional (2D) 2H phase of zirconium dioxide (2H-ZrO2) using density functional theory (DFT) calculations. The most suitable adsorbent structure is screened out and interaction strengths between adsorbate molecule and adsorbent layer are provided in terms of binding energies. As a result of CO adsorption, the energy band gap (Eg) is altered and the resulting change in the conductivity of 2H-ZrO2 monolayer has implications for sensing. Energy band profiles relating to CO adsorbed 2H-ZrO(2 )reveal that fermi level shifts towards conduction bands exhibiting a development of n-type semiconducting character. Eg values relating to pristine and CO adsorbed 2H-ZrO2 sites such as TM, H, CB and B are 1.58, 1.98, 2.05, 2.06 and 2.03 eV, respectively. Further insights into the adsorption reveal that charge is accumulated near 2H-ZrO2 in the case of H and B adsorption sites, whereas for the case of TM and CB sites, depletion is noted. Essential gas sensing properties such as conductivity sigma, sensitivity (S), and recovery time (tau) are also reported. Notably, TM, CB, and B absorption sites depicted 17%, 2%, and 6% lower S values than H site. Furthermore, the H site achieved a shorter tau (32 ps) than the other adsorption sites. Response of pristine and CO adsorbed 2H-ZrO(2 )to that of incident photons is investigated with the help of real and imaginary parts [ epsilon 1 omega and epsilon 2 omega ] of complex dielectric function, electron energy loss function [ L omega ] and joint density of states [ Jo omega ] for a broader range of 0 to 10 eV. Major differences in dielectric function exist along in-plan and out-of-plan directions. After a detailed comparison, it is reported that more number of optical transitions exist between the linked states for the case of CO adsorbed 2H-ZrO2.
引用
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页数:15
相关论文
共 113 条
[81]   Atomically-thin two-dimensional sheets for understanding active sites in catalysis [J].
Sun, Yongfu ;
Gao, Shan ;
Lei, Fengcai ;
Xie, Yi .
CHEMICAL SOCIETY REVIEWS, 2015, 44 (03) :623-636
[82]  
Tai APK, 2014, NAT CLIM CHANGE, V4, P817, DOI [10.1038/nclimate2317, 10.1038/NCLIMATE2317]
[83]   INTERACTION OF OZONE POLLUTION AND LIGHT EFFECTS ON PHOTOSYNTHESIS IN A FOREST CANOPY EXPERIMENT [J].
TJOELKER, MG ;
VOLIN, JC ;
OLEKSYN, J ;
REICH, PB .
PLANT CELL AND ENVIRONMENT, 1995, 18 (08) :895-905
[84]   MoS2-Based Optoelectronic Gas Sensor with Sub-parts-per-billion Limit of NO2 Gas Detection [J].
Tung Pham ;
Li, Guanghui ;
Bekyarova, Elena ;
Itkis, Mikhail E. ;
Mulchandani, Ashok .
ACS NANO, 2019, 13 (03) :3196-3205
[85]   Catalytic activity of exfoliated MoS2 in hydrodesulfurization, hydrodenitrogenation and hydrogenation reactions [J].
Tye, Ching Thian ;
Smith, Kevin J. .
TOPICS IN CATALYSIS, 2006, 37 (2-4) :129-135
[86]   Two-dimensional delafossite cobalt oxyhydroxide as a toxic gas sensor [J].
Upadhyay, Deepak ;
Roondhe, Basant ;
Pratap, Arun ;
Jha, Prafulla K. .
APPLIED SURFACE SCIENCE, 2019, 476 :198-204
[87]   Electrical Properties of Two-Dimensional Materials Used in Gas Sensors [J].
Vargas-Bernal, Rafael .
SENSORS, 2019, 19 (06)
[88]   Adsorption of nucleobases on 2D transition-metal dichalcogenides and graphene sheet: a first principles density functional theory study [J].
Vovusha, Hakkim ;
Sanyal, Biplab .
RSC ADVANCES, 2015, 5 (83) :67427-67434
[89]  
Wang QH, 2012, NAT NANOTECHNOL, V7, P699, DOI [10.1038/nnano.2012.193, 10.1038/NNANO.2012.193]
[90]   Structures and characteristics of atomically thin ZrO2 from monolayer to bilayer and two-dimensional ZrO2-MoS2 heterojunction [J].
Weng, Junhui ;
Gao, Shang-Peng .
RSC ADVANCES, 2019, 9 (57) :32984-32994