Chalcogen Doping in SnO2: A DFT Investigation of Optical and Electronic Properties for Enhanced Photocatalytic Applications

被引:0
|
作者
Kelaidis, Nikolaos [1 ,2 ]
Panayiotatos, Yerassimos [2 ]
Chroneos, Alexander [3 ,4 ]
机构
[1] Natl Hellen Res Fdn, Theoret & Phys Chem Inst, Vass Constantinou 48, Athens 11635, Greece
[2] Univ West Attica, Dept Mech Engn, Egaleo 12241, Greece
[3] Univ Thessaly, Dept Elect & Comp Engn, Volos 38221, Greece
[4] Imperial Coll, Dept Mat, London SW7 2AZ, England
关键词
SnO2; electronic properties; optical properties; density functional theory; DOPED SNO2; FILMS;
D O I
10.3390/ma17163910
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Tin dioxide (SnO2) is an important transparent conductive oxide (TCO), highly desirable for its use in various technologies due to its earth abundance and non-toxicity. It is studied for applications such as photocatalysis, energy harvesting, energy storage, LEDs, and photovoltaics as an electron transport layer. Elemental doping has been an established method to tune its band gap, increase conductivity, passivate defects, etc. In this study, we apply density functional theory (DFT) calculations to examine the electronic and optical properties of SnO2 when doped with members of the oxygen family, namely S, Se, and Te. By calculating defect formation energies, we find that S doping is energetically favourable in the oxygen substitutional position, whereas Se and Te prefer the Sn substitutional site. We show that S and Se substitutional doping leads to near gap states and can be an effective way to reduce the band gap, which results in an increased absorbance in the optical part of the spectrum, leading to improved photocatalytic activity, whereas Te doping results in several mid-gap states.
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页数:11
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