Abstract
Tin dioxide (SnO2), due to its non-toxicity, high stability and electron transport capability represents one of the most utilized metal oxides for many optoelectronic devices such as photocatalytic devices, photovoltaics (PVs) and light-emitting diodes (LEDs). Nevertheless, its wide bandgap reduces its charge carrier mobility and its photocatalytic activity. Doping with various elements is an efficient and low-cost way to decrease SnO2 band gap and maximize the potential for photocatalytic applications. Here, we apply density functional theory (DFT) calculations to examine the effect of p-type doping of SnO2 with boron (B) and indium (In) on its electronic and optical properties. DFT calculations predict the creation of available energy states near the conduction band, when the dopant (B or In) is in interstitial position. In the case of substitutional doping, a significant decrease of the band gap is calculated. We also investigate the effect of doping on the surface sites of SnO2. We find that B incorporation in the (110) does not alter the gap while In causes a considerable decrease. The present work highlights the significance of B and In doping in SnO2 both for solar cells and photocatalytic applications.
Highlights
Tin dioxide (SnO2), due to its non-toxicity, high stability and electron transport capability represents one of the most utilized metal oxides for many optoelectronic devices such as photocatalytic devices, photovoltaics (PVs) and light-emitting diodes (LEDs)
Tetragonal SnO2 is a wide bandgap semiconductor, which typically exhibits n-type conductivity due to the oxygen vacancies that are created during the crystallization p rocess1–4. SnO2 is commonly used for g lazes[1], polishing powder2, photovoltaics[3], and gas sensors[4]
This translates into a decrease of the band gap as compared to undoped SnO2, which make the material applicable for photocatalytic devices
Summary
Tin dioxide (SnO2), due to its non-toxicity, high stability and electron transport capability represents one of the most utilized metal oxides for many optoelectronic devices such as photocatalytic devices, photovoltaics (PVs) and light-emitting diodes (LEDs). Transparent conducting oxides (TCOs) fabricated from doped semiconductor oxides such us In:SnO2 (ITO), F:SnO2 (FTO) and B:ZnO (BZO) are commonly used as transparent conductive materials in industrial applications such as displays and lighting d evices[8] In these structures, the metal atom is typically substituted by the dopant, which improves the charge carrier conductivity. Tran et al.[13] studied the optical and the electrical properties of B: S nO2 revealing that the transmittance of the films is increased with the increase of the B dopant concentration This translates into a decrease of the band gap as compared to undoped SnO2, which make the material applicable for photocatalytic devices. Similar experiments of Kulkarni et al.[15] showed that the deposition temperature and substrate play a major role regarding the optical properties of ITO and variation to the refractive index value
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