Optimization of the hydrogen response characteristics of halogen-doped SnO2

Petros Panagis Filippatos, Rohit Sharma, Anastasia Soultati, Nikolaos Kelaidis, Christos Petaroudis, Anastasia-Antonia Alivisatou, Charalampos Drivas, Stella Kennou, Stavros Christopoulos, Dimitris Davazoglou, Maria Vasilopoulou, Alexander Chroneos

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)


The increasing demand for efficient sensing devices with facile low-cost fabrication has attracted a lot of scientific research effort in the recent years. In particular, the scientific community aims to develop new candidate materials suitable for energy-related devices, such as sensors and photovoltaics or clean energy applications such as hydrogen production. One of the most prominent methods to improve materials functionality and performance is doping key device component(s). This paper aims to examine in detail, both from a theoretical and an experimental point of view, the effect of halogen doping on the properties of tin dioxide (SnO 2) and provide a deeper understanding on the atomic scale mechanisms with respect to their potential applications in sensors. Density Functional Theory (DFT) calculations are used to examine the defect processes, the electronic structure and the thermodynamical properties of halogen-doped SnO 2. Calculations show that halogen doping reduces the oxide bandgap by creating gap states which agree well with our experimental data. The crystallinity and morphology of the samples is also altered. The synergy of these effects results in a significant improvement of the gas-sensing response. This work demonstrates for the first time a complete theoretical and experimental characterization of halogen-doped SnO 2 and investigates the possible responsible mechanisms. Our results illustrate that halogen doping is a low-cost method that significantly enhances the room temperature response of SnO 2.

Original languageEnglish
Article number2524
Number of pages13
JournalScientific Reports
Issue number1
Early online date13 Feb 2023
Publication statusPublished - 1 Dec 2023
Externally publishedYes


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