Size effect on oxygen vacancy formation and gaseous adsorption in ZnO nanocrystallites for gas sensors: a first principle calculation study
Source abstract
Abstract
The first principle calculation based on density function theory was used to investigate the crystallite size effect of ZnO semiconductor, the size of which was controlled from 0.325 to 1.625 nm. The formation energy of oxygen vacancy increased from 3.855 to 6.256 eV, showing incremental difficulties in the formation of defects. The densities of states of ZnO super cells with complete and defective (110) surface were calculated, concluding positive dependences of carrier mobility and conductivity on crystallite size. The oxygen species of O− and O2− were considered as adsorbates on ZnO super cells with defective (110) surface. In case of crystallite size below 1.3 nm, the adsorption energy of O− increased with crystallite size, while the one of O2− kept constant, inferring that the oxygen adsorption was dominated by O−. A competitive adsorption between both species was found when crystallite size was over 1.3 nm. The adsorption of O− was inhibited by the incremental adsorption energy of O2−, which was the dominated species on ZnO crystallite surface.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Gas Sensing Nanomaterials and Sensors · ZnO doping and properties · Ga2O3 and related materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (45)
Show source-provided references
1. K. Arshak, E. Moore, G.M. Lyons, J. Harris, S. Clifford, A review of gas sensors employed in electronic nose applications. Sens. Rev. 24, 181–198 (2013)10.1108/02602280410525977 ↗
2. A. Tricoli, M. Righettoni, D.A. Teleki, Semiconductor gas sensors: Dry synthesis and application. Angew. Chem. 49, 7632–7659 (2010)10.1002/anie.200903801 ↗
3. X. Meng, S. Kim, P. Puligundla, S. Ko, Carbon dioxide and oxygen gas sensors-possible application for monitoring quality, freshness, and safety of agricultural and food products with emphasis on importance of analytical signals and their transformation. J Korean Soc. Appl. Biol. Chem. 57, 723–733 (2014)10.1007/s13765-014-4180-3 ↗
4. V. Srikant, D.R. Clarke, On the optical band gap of zinc oxide. J. Appl. Phys. 83, 5447–5451 (1998)10.1063/1.367375 ↗
5. N. Zubair, K. Akhtar, High performance room temperature gas sensor based on novel morphology of zinc oxide nanostructures. Trans. Nonferr. Met. Soc. China. 29, 143–156 (2019)10.1016/S1003-6326(18)64923-4 ↗
6. L. Wang, Y. Kang, X. Liu, S. Zhang, W. Huang, S. Wang, ZnO nanorod gas sensor for ethanol detection. Sens. Actuators: B. 162, 237–243 (2012)10.1016/j.snb.2011.12.073 ↗
7. A. Chanakul, N. Traiphol, K. Faisadcha, R. Traiphol, Dual colorimetric response of polydiacetylene/Zinc oxide nanocomposites to low and high pH. J. Colloid Interface Sci. 418, 43–51 (2014)10.1016/j.jcis.2013.11.083 ↗
8. T.C. Bharat, S. Mondal, S.H. Gupta, P.K. Singh, A.K. Das, Synthesis of doped zinc oxide nanoparticles: A review. Mater. Today: Proc. 11, 767–775 (2019)10.1016/j.matpr.2019.03.041 ↗
9. Q. Gao, Y. Dai, B. Han, W. Zhu, X. Li, C. Li, Enhanced gas-sensitivity and ferromagnetism performances by the Ni-doping induced oxygen vacancies in (Mn, Ni) codoped ZnO nanorods. Appl. Surf. Sci. 490, 178–187 (2019)10.1016/j.apsusc.2019.06.014 ↗
10. M.A. Lahmer, The effect of hydrogen adsorption on the properties of undoped and Cu-doped ZnO(1010) surfaces: A first-principles study. J. Phys. Chem. Solids 89, 89–96 (2015)10.1016/j.jpcs.2015.10.021 ↗
11. A. Al-Sunaidi, S. Goumri-Said, Investigating the adsorption of H2O on ZnO nanoclusters by first principle calculations. Chem. Phys. Lett. 507, 111–116 (2011)10.1016/j.cplett.2011.03.041 ↗
12. A.G. Saputro, M.K. Agusta, B. Yuliarto, H.K. Dipojono, F. Rusydi, R. Maezono, Selectivity of CO and NO adsorption on ZnO (0002) surfaces: A DFT investigation. Appl. Surf. Sci. 410, 373–382 (2017)10.1016/j.apsusc.2017.03.009 ↗
13. L. Ling, J. Wu, J. Song, P. Han, B. Wang, The adsorption and dissociation of H2S on the oxygen-deficient ZnO (1010) surface: A density functional theory study. Comput. Theor. Chem. 1000, 26–32 (2012)10.1016/j.comptc.2012.09.011 ↗
14. S. Pati, S.B. Majumder, P. Banerji, Role of oxygen vacancy in optical and gas sensing characteristics of ZnO thin films. J. Alloy. Compd. 541, 376–379 (2012)10.1016/j.jallcom.2012.07.014 ↗
15. N. Han, X. Wu, L. Chai, H. Liu, Y. Chen, Counterintuitive sensing mechanism of ZnO nanoparticle based gas sensors. Sens. Actuators B: Chem. 150, 230–238 (2010)10.1016/j.snb.2010.07.009 ↗
16. W. Kim, M. Choi, K. Yong, Generation of oxygen vacancies in ZnO nanorods/films and their effects on gas sensing properties. Sens. Actuators B: Chem. 209, 989–996 (2015)10.1016/j.snb.2014.12.072 ↗
17. H. He, J. Cao, X. Fei, N. Duan, High-temperature annealing of ZnO nanoparticles increases the dissolution magnitude and rate in water by altering O vacancy distribution. Environ. Int. 130, 104930 (2019)10.1016/j.envint.2019.104930 ↗
18. L. Ling, B. Pan, W-x Zhang, Removal of selenium from water with nanoscale zero-valent iron: Mechanisms of intraparticle reduction of Se (IV). Water Res. 71, 274–281 (2015)10.1016/j.watres.2015.01.002 ↗
19. C. Xu, J. Tamaki, N. Miura, N. Yamazoe, Grain size effects on gas sensitivity of porous SnO2-based elements. Sens. Actuators B: Chem. 3, 147–155 (1991)10.1016/0925-4005(91)80207-Z ↗
20. J. Liu, S. Gong, L. Quan, Z. Deng, H. Liu, D. Zhou, Influences of cooling rate on gas sensitive tin oxide thin films and a model of gradient distributed oxygen vacancies in SnO2 crystallites. Sens. Actuators B Chem. 145, 657–666 (2010)10.1016/j.snb.2010.01.015 ↗
21. N. Yamazoe, K. Shimanoe, Theory of power laws for semiconductor gas sensors. Sens. Actuators B: Chem. 128, 566–573 (2008)10.1016/j.snb.2007.07.036 ↗
22. A. Forleo, L. Francioso, S. Capone, P. Siciliano, P. Lommens, Z. Hens, Synthesis and gas sensing properties of ZnO quantum dots. Sens. Actuators B: Chem. 146, 111–115 (2010)10.1016/j.snb.2010.02.059 ↗
23. B. Zhang, M. Li, Z. Song, H. Kan, H. Yu, Q. Liu, G. Zhang, H. Liu, Sensitive H2S gas sensors employing colloidal zinc oxide quantum dots. Sens. Actuators B: Chem. 249, 558–563 (2017)10.1016/j.snb.2017.03.098 ↗
24. J. Xu, Q. Pan, Ya Shun, Z. Tian, Grain size control and gas sensing properties of ZnO gas sensor. Sens. Actuators B: Chem. 66, 277–279 (2000)10.1016/S0925-4005(00)00381-6 ↗
25. A. Tamvakos, D. Calestani, D. Tamvakos, R. Mosca, D. Pullini, A. Pruna, Effect of grain-size on the ethanol vapor sensing properties of room-temperature sputtered ZnO thin films. Microchim. Acta 182, 1991–1999 (2015)10.1007/s00604-015-1539-z ↗
26. S.B. Majumder, S. Pati, P. Banerji, A comparison study of two different techniques to grow ZnO thin films for gas sensor application. AIP Conf. Proc. 1451, 136–138 (2012)10.1063/1.4732392 ↗
27. A. Katoch, Z.U. Abideen, H.W. Kim, S.K. Sang, Grain-Size-Tuned Highly H2-Selective Chemiresistive Sensors Based on ZnO-SnO2 Composite Nanofibers. ACS Appl Mater Interfaces. 8, 2486–2494 (2016)10.1021/acsami.5b08416 ↗
28. A. Katoch, S.-W. Choi, J.-H. Kim, J.H. Lee, J.-S. Lee, S.S. Kim, Importance of the nanograin size on the H2S-sensing properties of ZnO-CuO composite nanofibers. Sens. Actuators B: Chem. 214, 111–116 (2015)10.1016/j.snb.2015.03.012 ↗
29. M.A. Han, H.-J. Kim, H.C. Lee, J.-S. Park, H.-N. Lee, Effects of porosity and particle size on the gas sensing properties of SnO2 films. Appl. Surf. Sci. 481, 133–137 (2019)10.1016/j.apsusc.2019.03.043 ↗
30. G. Korotcenkov, The role of morphology and crystallographic structure of metal oxides in response of conductometric-type gas sensors. Mater. Sci. Eng. R: Rep. 61, 1–39 (2008)10.1016/j.mser.2008.02.001 ↗
31. J. Liu, Y. Gao, X. Wu, G. Jin, Z. Zhai, H. Liu, Inhomogeneous oxygen vacancy distribution in semiconductor gas sensors: Formation, migration and determination on gas sensing characteristics. Sensors. 17, 1852 (2017)10.3390/s17081852 ↗
32. J. Liu, Y. Lu, C. Xiao, G. Jin, Z. Zhai, Effect of depletion layer width on electrical properties of semiconductive thin film gas sensor: a numerical study based on the gradient-distributed oxygen vacancy model. Appl. Phys. A 122, 146 (2016)10.1007/s00339-016-9675-9 ↗
33. J. Liu, W. Wang, Z. Zhai, G. Jin, Y. Chen, W. Hong, L. Wu, F. Gao, Influence of oxygen vacancy behaviors in cooling process on semiconductor gas sensors: A numerical analysis. Sensors. 18, 3929 (2018)10.3390/s18113929 ↗
34. Z. Hua, Z. Qiu, Y. Li, Y. Zeng, Y. Wu, X. Tian, M. Wang, E. Li, A theoretical investigation of the power-law response of metal oxide semiconductor gas sensors ΙI: Size and shape effects. Sens. Actuators B: Chem. 255, 3541–3549 (2018)10.1016/j.snb.2017.09.189 ↗
35. N. Yamazoe, K. Shimanoe, Basic approach to the transducer function of oxide semiconductor gas sensors. Sens. Actuators B: Chem. 160, 1352–1362 (2011)10.1016/j.snb.2011.09.075 ↗
36. N. Yamazoe, K. Shimanoe, Explicit formulation for the response of neat oxide semiconductor gas sensor to reducing gas. Sens. Actuators B: Chem. 158, 28–34 (2011)10.1016/j.snb.2011.04.068 ↗
37. P. Bechthold, M.E. Pronsato, C. Pistonesi, DFT study of CO adsorption on Pd–SnO2 (110) surfaces. Appl. Surf. Sci. 347, 291–298 (2015)10.1016/j.apsusc.2015.03.149 ↗
38. A. Maiti, J.A. Rodriguez, M. Law, P. Kung, J.R. Mckinney, P. Yang, SnO2 nanoribbons as NO2 Sensors: Insights from first principles calculations. Nano Lett. 3, 1025–1028 (2003)10.1021/nl034235v ↗
39. T. Hussain, H. Vovusha, R. Umer, R. Ahuja, Superior sensing affinities of acetone towards vacancy induced and metallized ZnO monolayers. Appl. Surf. Sci. 456, 711–716 (2018)10.1016/j.apsusc.2018.06.155 ↗
40. T. Hussain, M. Hankel, D.J. Searles, Improving sensing of sulfur-containing gas molecules with ZnO monolayers by implanting dopants and defects. J. Phys. Chem. C. 121, 24365–24375 (2017)10.1021/acs.jpcc.7b04923 ↗
41. S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Hasnip, M.I.J. Probert, K. Refson, M.C. Payne, First principles methods using CASTEP. Z. für Kristallogr. Cryst. Mater. 220, 567–570 (2005)10.1524/zkri.220.5.567.65075 ↗
42. D.B. Rasmussen, T.V.W. Janssens, B. Temel, T. Bligaard, B. Hinnemann, S. Helveg, J. Sehested, The energies of formation and mobilities of Cu surface species on Cu and ZnO in methanol and water gas shift atmospheres studied by DFT. J. Catal. 293, 205–214 (2012)10.1016/j.jcat.2012.07.001 ↗
43. Y. Darma, F.G. Setiawan, M.A. Majidi, A. Rusydi, Theoretical investigation on electronic properties of ZnO crystals using DFT based calculation method. Adv. Mater. Res. 1112, 41–44 (2015)10.4028/www.scientific.net/AMR.1112.41 ↗
44. S. Kai, Density of states in semiconductor nanostructures. J. Appl. Phys. 69, 6484–6487 (1991)10.1063/1.348855 ↗
45. J.J. Quinn, K.S. Yi, Solid State Physics (Springer, Berlin, 2009)10.1007/978-3-540-92231-5 ↗