December 1 - 6, 2024
Boston, Massachusetts
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2024 MRS Fall Meeting & Exhibit
EL04.20.04

The Impact of Mg Dopant Concentration on the Performance of SnO2 Electron Transport Layers in Perovskite Solar Cells

When and Where

Dec 6, 2024
11:30am - 11:45am
Hynes, Level 1, Room 102

Presenter(s)

Co-Author(s)

Adriana Pecoraro1,Gennaro Sannino1,2,Pasqualino Maddalena1,Annalisa Bruno3,Paola Delli Veneri2,Michele Pavone1,Ana Muñoz-Garcia1

University of Naples Federico II1,ENEA2,Nanyang Technological University3

Abstract

Adriana Pecoraro1,Gennaro Sannino1,2,Pasqualino Maddalena1,Annalisa Bruno3,Paola Delli Veneri2,Michele Pavone1,Ana Muñoz-Garcia1

University of Naples Federico II1,ENEA2,Nanyang Technological University3
Recent experiments have highlighted the advantageous role of moderate magnesium (Mg) doping in tin dioxide (SnO<sub>2</sub>) as an electron transport layer (ETL) in perovskite solar cells (PSCs), achieving high efficiencies driven by improved open-circuit voltage (V<sub>OC</sub>).<sup>1</sup> The origin of this improvement is debated, attributed either to enhanced film quality or to changes in electronic structure from Mg doping. This study uses density functional theory (DFT) calculations to investigate the structural, electronic, and defect properties of SnO<sub>2</sub> with varying Mg doping levels.<sup>2</sup> Results indicate that low Mg content raises the conduction band minimum (CBM), enhancing V<sub>OC</sub>, while high Mg concentrations result in interstitial Mg defects, decreasing V<sub>OC</sub> and creating intra-gap states that reduce PSC performance. These findings offer an atomic-level understanding of Mg doping effects on SnO<sub>2</sub>, guiding the design of ETL materials with tailored electronic properties for advanced solar cells. The study also provides a comprehensive computational analysis of Mg-doped SnO<sub>2</sub>, from bulk properties to surface work functions, to explain the variations in V<sub>OC</sub> observed experimentally.<br/><br/>1 L. Xiong, M. Qin, G. Yang, Y. Guo, H. Lei, Q. Liu, W. Ke, H. Tao, P. Qin, S. Li, H. Yu and G. Fang, J. Mater. Chem. A, 2016, 4, 8374–8383.<br/><br/>2 G. V. Sannino, A. Pecoraro, P. Maddalena, A. Bruno, P. D. Veneri, M. Pavone and A. B. Muñoz-García, Sustainable Energy Fuels, 2023, <b>7</b>, 4855–4863.

Keywords

electronic structure

Symposium Organizers

Anita Ho-Baillie, The University of Sydney
Marina Leite, University of California, Davis
Nakita Noel, University of Oxford
Laura Schelhas, National Renewable Energy Laboratory

Symposium Support

Bronze
APL Materials

Session Chairs

Nicky Evans
Shaun Tan

In this Session