Abstract
Despite advantages highlighted by MOX-based gas sensors, these devices still show drawbacks in their performances (e.g. selectivity and stability), so further investigations are necessary. SnO2 is the most used semiconductor for chemoresistive gas sensors production due to its broad spectrum of physical-chemical properties, and then it represents the best candidate for the innovative work here proposed. Indeed, among the gaps in research on this material, it is placed the study of oxygen deficiency and its impact on the tin dioxide physicochemical properties. A series of first-principles study was carried out in order to study the impact of oxygen vacancies on the physical-chemical properties of SnO2. The results showed a high electrical conductivity for the samples with oxygen vacancies, which can give a decrease of the operating temperature that sensing material needs to be thermo-activated. The arrangement of the impurity states is one of the important parameters that involve the reactions on the material surface, making the excitation of weakly bound valence electrons into the unoccupied energy levels in the conduction bands.
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Batzill M, Diebold U (2005) The surface and materials science of tin oxide. Prog Surf Sci 79(2–4):47–154
Wang C, Yin L, Zhang L, Xiang D, Gao R (2010) Metal oxide gas sensors: Sensitivity and influencing factors. Sensors 10(3):2088–2106
Schwarz K (2003) DFT calculations of solids with LAPW and WIEN2k. J Solid-State Chem 176(2):319–328
Perdew JP, Wang Y (1992) Accurate and simple analytic representation of the electron-gas correlation energy. Phys Rev B 45(23):13244–13249
Langreth DC, Mehl MJ (1983) Beyond the local-density approximation in calculations of ground-state electronic properties. Phys Rev B 28(4):1809–1834
Chikr ZC, Mokadem A, Bouslama M, Besahraoui F, Ghaffour M, Ouerdane A, Boulenouar K, Chauvin N, Benrabah B (2013) The investigation of the electron behavior of SnO2 by the simulation methods GGA and mBJ associated with the eels experimental analysis technique. Surf Rev Lett 20(5):art. no. 1350050
Dufek P, Blaha P, Schwarz K (1994) Applications of Engel and Voskos generalized gradient approximation in solids. Phys Rev B 50(11):7279–7283
Heyd J, Peralta JE, Scuseria GE, Martin RL (2005) Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional. J Chem Phys 123(17):art. no. 174101
Tran F, Blaha P (2009) Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. Phys Rev Lett 102(22):art. no. 226401
Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140(4A):A1133–A1138
Singh DJ, Nordstrom L (2006) Planewaves, pseudopotentials and the LAPW method, 2nd edn. Springer, New York, NY, pp 1–134
Blaha P, Schwarz K, Madsen GKH, Kvasnicka D, Luitz J, Laskowski R, Tran F, Marks LD (2018) WIEN2k, an augmented plane wave + local orbitals program for calculating crystal properties. Karlheinz Schwarz Techn. Universität, Wien, Austria. ISBN 3-9501031-1-2
Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77(18):3865–3868
Allen PB (1996) Boltzmann theory and resistivity of metals. In: Chelikowsky JR, Louie SG (eds) Quantum theory of real materials. Kluwer, Boston, pp 219–250
Madsen GKH, Singh DJ (2006) BoltzTraP. A code for calculating band-structure dependent quantities. Comput Phys Commun 175(1):67–71
Bolzan AA, Fong C, Kennedy BJ, Howard CJ (1997) Structural studies of rutile-type metal dioxides. Acta Crystallogr Sect B: Struct Sci 53(3):373–380
Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13(12):5188–5192
Murnaghan FD (1944) The compressibility of media under extreme pressures. Proc Natl Acad Sci 30(9):244–247. https://doi.org/10.1073/pnas.30.9.244
Chetri P, Choudhury A (2013) Investigation of optical properties of SnO2 nanoparticles. Physica E 47:257–263
Haines J, Léger J (1997) X-ray diffraction study of the phase transitions and structural evolution of tin dioxide at high pressure: relationships between structure types and implications for other rutile-type dioxides. Phys Rev B: Condens Matter Mater Phys 55(17):11144–11154
Zhu B, Liu C-M, Lv M-B, Chen X-R, Zhu J, Ji G-F (2011) Structures, phase transition, elastic properties of SnO2 from first-principles analysis. Physica B: Condens Matter 406(18):3508–3513
Godinho Kate G, Walsh A, Watson GW (2009) Energetic and electronic structure analysis of intrinsic defects in SnO2. J Phys Chem C 113(1):439–448
Zupan A, Causà M (1995) Density functional LCAO calculations for solids: comparison among Hartree-Fock, DFT local density approximation, and DFT generalized gradient approximation structural properties. Int J Quantum Chem 56(4):337–344
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Krik, S. et al. (2020). Influence of Oxygen Vacancies in Gas Sensors Based on Metal-Oxide Semiconductors: A First-Principles Study. In: Di Francia, G., et al. Sensors and Microsystems. AISEM 2019. Lecture Notes in Electrical Engineering, vol 629. Springer, Cham. https://doi.org/10.1007/978-3-030-37558-4_47
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DOI: https://doi.org/10.1007/978-3-030-37558-4_47
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