Theoretical study of oxygen-deficientSnO2(110)surfaces

Ab initio thermodynamic study of the SnO2(110) surface in an O2 and NO environment: a fundamental understanding of the gas sensing mechanism for NO and NO2

“…This prediction was proved to be consistent with the experiment [28,29], and extended from bulk vacancy to surface oxygen vacancies at the SnO 2 surface [30][31][32][33][34][35][36].…”

Effects of Ti doping at the reduced SnO2(110) surface with different oxygen vacancies: a first principles study

“…As a result of the weak localization [59,68], these bands are strongly dispersed and the calculated bandwidth is about 2.6 eV. Other theoretical works also found that the defect state of SnO 2 (110) surface with O b vacancy extends about 2 eV above the valence band maximum of bulk at the M point [59,60,69]. As labeled in Fig.…”

A theoretical study on CO sensing mechanism of In-doped SnO2 (110) surface

“…1 1). Table 1 summarizes the calculated results of the formation energies of different oxygen vacancies in this work and other theoretical calculations [9,15]. It can be seen that formation energy of oxygen vacancy tends to increase when the vacancy moves from the surface to subsurface layers, and the bridge oxygen vacancy on the outmost layer has the smallest formation energy than other oxygen vacancies (Table 1) These results indicate that the In substitution of Sn has significant effect on the surface structure and surface electronic characters.…”

“…Due to its unique optical, catalytic and electrical properties, it has been applied in solar cells, catalysis, transparent electrodes, and particularly in gas sensor devices [1][2][3][4][5][6]. Theoretically, the density functional theory (DFT) method has been successfully used to investigate the surface electronic structures [7][8][9][10] and the mechanism of adsorption on the surfaces [11][12][13][14][15][16][17][18][19]. The electronic structure of the CO adsorption on the SnO 2 (110) surface has been studied, and the result showed that the band structure and the order of the electronic levels were modified because of the CO adsorption [13].…”

“…Three models of substitution replacing two surface Sn atoms with two In atoms are considered, i.e., the Sn 6c + Sn 6c (M 1 model), Sn 5c + Sn 5c (M 2 model), and Sn 5c + Sn 6c (M 3 model). For the oxygen vacancies, the plane oxygen vacancy is shown to be more difficult to form than the bridging oxygen vacancy on the outmost layer[9,15,18]. We also considered various oxygen vacancies ondifferent layers, including the vacancies at bridge oxygen (O b ), plane oxygen (O p ), second bridge oxygen (O 2b ) and third bridge oxygen (O 3b ) (Fig.…”