Ke Li1,Joe Willis1,Seán Kavanagh2,1,David Scanlon3
University College London1,Imperial College London2,University of Birmingham3
Ke Li1,Joe Willis1,Seán Kavanagh2,1,David Scanlon3
University College London1,Imperial College London2,University of Birmingham3
Transparent conducting oxides possess a unique combination of optical transparency and electrical conductivity, making them indispensable in optoelectronic applications. <sup>1</sup> However, the heavy dependence on a small number of established transparent conducting oxides (In<sub>2</sub>O<sub>3</sub>, SnO<sub>2</sub>, ZnO and Ga<sub>2</sub>O<sub>3</sub>) places limitations on the number and types of devices they can support. Additionally, the high cost due to the scarcity of rare elements raises concerns about their long-term sustainability and large-scale production. <sup>2</sup> Discovering more wide band gap oxides that can be doped to display metallic-like conductivity is therefore necessary.<br/><br/>In this work, we use the PBE0 hybrid functional to investigate the defect chemistry of the binary Sb(V) system, Sb<sub>2</sub>O<sub>5</sub>. <sup>3</sup> We observe a large optical band gap over 3.6 eV, enabling transparency. The calculated Sb<sub>2</sub>O<sub>5</sub> electronic structure shows a dispersive conduction band minimum with low electron effective masses, revealing its n-type properties. Our defect analysis reveals that Sb<sub>2</sub>O<sub>5 </sub>does not display metallic-like conductivity when nominally undoped, however, F-doped Sb<sub>2</sub>O<sub>5</sub> displays degenerate n-type transparent conducting behaviour. Our band alignment calculations demonstrate that Sb<sub>2</sub>O<sub>5</sub> has a larger electron affinity than the established transparent conductors, which can facilitate electron extraction for organic solar cells applications. The findings of this under-explored Sb(V) binary system prove the feasibility and potential for Sb(V)-based materials to be promising transparent conducting oxides.<br/><br/><br/>(1) Jackson, A. J.; Parrett, B.; <i>et al. </i><i>ACS Energy Lett.</i> <b>2022</b>, 3807–3816.<br/>(2) Mineral Commodity Summaries 2023. <b>2023</b>.<br/>(3) Adamo, C.; Barone, V. <i>The Journal of Chemical Physics</i> <b>1999</b>, <i>110</i> (13), 6158–6170.