TY - JOUR
T1 - Vanadium and tantalum doping of tin dioxide: a theoretical study
AU - Filippatos, Petros-Panagis
AU - Kelaidis, Nikolaos
AU - Vasilopoulou, Maria
AU - Chroneos, Alexander
N1 - This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.
PY - 2023/11/28
Y1 - 2023/11/28
N2 - The increasing demand of efficient optoelectronic devices such as photovoltaics has created a great research interest in methods to manipulate the electronic and optical properties of all the layers of the device. Tin dioxide (SnO2), due to his charge transport capability, high stability and easy fabrication is the main electron transport layer in modern photovoltaics which have achieved a record efficiency. While the wide band gap of SnO2 makes it an effective electron transport layer, its potential for other energy applications such as photocatalysis is limited. To further improve is conductivity and reduce its bandgap, doping or co-doping with various elements has been proposed. In the present density functional theory (DFT) study, we focus on the investigation of vanadium (V) and tantalum (Ta) doped SnO2 both in the bulk and the surface. Here we focus on interstitial and substitutional doping aiming to leverage these modifications to enhance the density of states for energy application. These changes also have the potential to influence the optical properties of the material, such as absorption, and make SnO2 more versatile for photovoltaic and photocatalytic applications. The calculations show the formation of gap states near the band edges which are beneficial for the electron transition and in the case of Ta doping the lowest bandgap value is achieved. Interestingly, in the case of Ta interstitial, deep trap states are formed which depending of the application could be advantageous. Regarding the optical properties, we found that V doping significantly increases the refractive index of SnO2 while the absorption is generally improved in all the cases. Lastly, we investigate the electronic properties of the (110) surface of SnO2, and we discuss possible other applications due to surface doping. The present work highlights the importance of V and Ta doping for energy applications and sensor applications.
AB - The increasing demand of efficient optoelectronic devices such as photovoltaics has created a great research interest in methods to manipulate the electronic and optical properties of all the layers of the device. Tin dioxide (SnO2), due to his charge transport capability, high stability and easy fabrication is the main electron transport layer in modern photovoltaics which have achieved a record efficiency. While the wide band gap of SnO2 makes it an effective electron transport layer, its potential for other energy applications such as photocatalysis is limited. To further improve is conductivity and reduce its bandgap, doping or co-doping with various elements has been proposed. In the present density functional theory (DFT) study, we focus on the investigation of vanadium (V) and tantalum (Ta) doped SnO2 both in the bulk and the surface. Here we focus on interstitial and substitutional doping aiming to leverage these modifications to enhance the density of states for energy application. These changes also have the potential to influence the optical properties of the material, such as absorption, and make SnO2 more versatile for photovoltaic and photocatalytic applications. The calculations show the formation of gap states near the band edges which are beneficial for the electron transition and in the case of Ta doping the lowest bandgap value is achieved. Interestingly, in the case of Ta interstitial, deep trap states are formed which depending of the application could be advantageous. Regarding the optical properties, we found that V doping significantly increases the refractive index of SnO2 while the absorption is generally improved in all the cases. Lastly, we investigate the electronic properties of the (110) surface of SnO2, and we discuss possible other applications due to surface doping. The present work highlights the importance of V and Ta doping for energy applications and sensor applications.
UR - http://www.scopus.com/inward/record.url?scp=85178193489&partnerID=8YFLogxK
U2 - 10.1038/s41598-023-47383-3
DO - 10.1038/s41598-023-47383-3
M3 - Article
SN - 2045-2322
VL - 13
JO - Scientific Reports
JF - Scientific Reports
IS - 1
M1 - 20983
ER -
