Institute of Nanoscience and Nanotechnology (INN), National Center for Scientific Research Demokritos, Agia Paraskevi, 15341, Athens, Greece.
Faculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry, CV1 5FB, UK.
Sci Rep. 2023 Feb 13;13(1):2524. doi: 10.1038/s41598-023-29312-6.
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) 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. 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 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.
近年来，人们对高效感测器件的需求不断增加，且要求其易于低成本制造，这吸引了大量的科学研究工作。特别是，科学界旨在开发适用于能源相关器件（如传感器和光伏器件）或清洁能源应用（如制氢）的新材料。提高材料功能和性能的最突出方法之一是掺杂关键器件组件。本文旨在从理论和实验两个方面详细研究卤族元素掺杂对二氧化锡（SnO）性能的影响，并深入了解其在传感器中的潜在应用的原子尺度机制。密度泛函理论（DFT）计算用于研究卤族掺杂 SnO 的缺陷过程、电子结构和热力学性质。计算表明，卤族掺杂通过创建带隙态来减小氧化物的能带隙，这与我们的实验数据非常吻合。样品的结晶度和形态也发生了变化。这些效应的协同作用导致气体传感响应有了显著的提高。这项工作首次对卤族掺杂 SnO 进行了完整的理论和实验表征，并研究了可能的作用机制。我们的结果表明，卤族掺杂是一种低成本的方法，可以显著提高 SnO 在室温下的响应。
