TeO2 nanostructures as a NO2 sensor: DFT investigation
作者： V. Nagarajan , R. Chandiramouli
DOI: 10.1016/J.COMPTC.2014.09.009
关键词:
摘要: Abstract The structural stability, electronic properties and adsorption characteristics of NO 2 on TeO nanostructures are studied using density functional theory. Pure, Se F substituted optimized utilizing B3LYP/LanL2DZ basis set. Structural stability discussed in terms calculated energy. analyzed with HOMO–LUMO gap, ionization potential electron affinity. Dipole moment point symmetry also reported. outcome the present work gives clear insights to nanostructures. can be fine-tuned through proper substitution impurity such as by Mulliken population analysis states spectrum. possible sites nanostructure identified. enhance sensing towards mixed gas environment.
sci-hub.se 参考文章(32)
S.N.B. Hodgson, L. Weng, Sol-Gel Processing of Tellurium Oxide and Suboxide Thin Films with Potential for Optical Data Storage Application Journal of Sol-Gel Science and Technology. ,vol. 18, pp. 145- 158 ,(2000) , 10.1023/A:1008717003930
Gareth I. G. Griffiths, R. J. Needs, Chris J. Pickard, Post-cotunnite phase of TeO 2 obtained from first-principles density-functional theory methods with random-structure searching Physical Review B. ,vol. 80, pp. 184115- ,(2009) , 10.1103/PHYSREVB.80.184115
Zhifu Liu, Toshinari Yamazaki, Yanbai Shen, Toshio Kikuta, Noriyuki Nakatani, Synthesis and Characterization of TeO2 Nanowires Japanese Journal of Applied Physics. ,vol. 47, pp. 771- 774 ,(2008) , 10.1143/JJAP.47.771
Adeel Afzal, Nicola Cioffi, Luigia Sabbatini, Luisa Torsi, None, NOx sensors based on semiconducting metal oxide nanostructures: Progress and perspectives Sensors and Actuators B-chemical. ,vol. 171, pp. 25- 42 ,(2012) , 10.1016/J.SNB.2012.05.026
Sang Sub Kim, Jae Young Park, Sun-Woo Choi, Han Gil Na, Ju Chan Yang, Dong Sub Kwak, Hyun Jung Nam, Chang Kwon Hwangbo, Hyoun Woo Kim, Drastic change in shape of tetragonal TeO2 nanowires and their application to transparent chemical gas sensors Applied Surface Science. ,vol. 258, pp. 501- 506 ,(2011) , 10.1016/J.APSUSC.2011.08.081
Takeshi Ohgaki, Ryota Matsuoka, Ken Watanabe, Kenji Matsumoto, Yutaka Adachi, Isao Sakaguchi, Shunichi Hishita, Naoki Ohashi, Hajime Haneda, Synthesizing SnO2 thin films and characterizing sensing performances Sensors and Actuators B-chemical. ,vol. 150, pp. 99- 104 ,(2010) , 10.1016/J.SNB.2010.07.036
N.M. Shaalan, T. Yamazaki, T. Kikuta, Effect of micro-electrode geometry on NO2 gas-sensing characteristics of one-dimensional tin dioxide nanostructure microsensors Sensors and Actuators B-chemical. ,vol. 156, pp. 784- 790 ,(2011) , 10.1016/J.SNB.2011.02.039
V. Nagarajan, R. Chandiramouli, Investigation on the structural stability and electronic properties of InSb nanostructures – A DFT approach alexandria engineering journal. ,vol. 53, pp. 437- 444 ,(2014) , 10.1016/J.AEJ.2014.03.008
Axel D. Becke, A New Mixing of Hartree-Fock and Local Density-Functional Theories Journal of Chemical Physics. ,vol. 98, pp. 1372- 1377 ,(1993) , 10.1063/1.464304
Oliver Lindqvist, A. Haaland, J. E. Nilsson, Salo Gronowitz, Harald Christiansen, Ulf Rosén, Refinement of the Structure of alpha-TeO2. Acta Chemica Scandinavica. ,vol. 22, pp. 977- 982 ,(1968) , 10.3891/ACTA.CHEM.SCAND.22-0977