Density functional theory investigation of surface defects in Sn-doped ZnO

Adjusting the band structure and defects of ZnO quantum dots via tin doping

“…In other words, LDA+U was not required in this study. 4,7 Fig. S1 † shows the calculated total DOS (DOS) and partial DOS (PDOS) of Zn 1Àx Sn x O.…”

“…Some researchers reported that Sn-doped ZnO had an increase in the energy gap for both defect types at high Sn concentration. 7 In contrast, there are a few reports stating that the band gap of Zn 0.98Àx Mn 0.02 Sn x O decreased with increasing Sn content at low levels of Sn. 8 Moreover, there are still fewer studies on the difference between Sn 2+ and Sn 4+ doping on ZnO.…”

Effect of Thin Film Thickness on the Electronic Properties of Wurtzite Structure (ZnO and GaN): A Density Functional Theory Study

“…Next, we change the transformation of the polar (0001) direction to the non-polar (101 ̅ 0) direction. This transformation is carried out because ZnO-wz and GaN-wz materials seem to behave similarly in terms of non-polar (101 ̅ 0) surface reconstruction [30], in this direction are the most stable [31,32], and the performance is much better than the polar direction [33]. We found the energy gap of the nonpolar (101 ̅ 0) direction bulk system are 0.289 eV and 0.423 eV, for ZnO-wz and GaN-wz, respectively.…”

Modulation of Sn concentration in ZnO nanorod array: intensification on the conductivity and humidity sensing properties

“…According to them, the substitution of Sn element into ZnO crystal causes the reduction of ZnO growth rate. Supatutkul et al [30] pointed out that a doped ZnO crystal structure yields higher formation energy than an undoped ZnO. Notably, the reaction between O species with Zn species at (002) orientation is closely related to the formation energy between the two elements.…”

“…Nevertheless, high resistivity and low free carrier concentrations result in lagging changes in resistance values at high relative humidity (RH), thereby limiting the use of pristine ZnO as sensing element for humidity sensors [24][25][26]. The properties of pristine ZnO, particularly its crystal properties, catalytic behavior, and conductivity, can be enhanced through doping with metal elements, such as gallium (Ga) [27], copper (Cu) [28], sodium (Na) [29], and tin (Sn) [30]. Among these metal elements, we focused use on Sn because it can enhance conductivity through its double-ionized donors, which provide extra carriers and improve water adsorption for humidity sensing applications [31][32][33].…”