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- W2997477025 abstract "Tin(II) containing phosphates, ${mathrm{Sn}}_{n}{mathrm{P}}_{2}{mathrm{O}}_{5+n}$ ($n$ is an integer), are promising candidates for $p$-type transparent conductors due to their good stability, suitable band gaps, and reasonable hole effective masses. Here we conduct first-principles calculations on ${mathrm{Sn}}_{n}{mathrm{P}}_{2}{mathrm{O}}_{5+n}$ type compounds by exploring their defect properties along with the dopability to find better candidates for $p$-type transparent conducting oxides. We consider two compounds, ${mathrm{Sn}}_{3}{mathrm{P}}_{2}{mathrm{O}}_{8}$ ($n=3$) and ${mathrm{Sn}}_{5}{mathrm{P}}_{2}{mathrm{O}}_{10}$ ($n=5$), with their binary counterpart SnO for a thorough comparison. Various likely native defects, as well as possible hydrogen-related extrinsic impurities have been examined. In ${mathrm{Sn}}_{n}{mathrm{P}}_{2}{mathrm{O}}_{5+n}$, Sn interstitial and Sn vacancy are the dominant donor and acceptor defects. In contrast to SnO, Sn vacancies have quite deep charge transition levels in ${mathrm{Sn}}_{n}{mathrm{P}}_{2}{mathrm{O}}_{5+n}$. The results indicate that both the studied phosphates are not good $p$-type transparent conductors even at the optimal growth conditions. However, our findings suggest that ${mathrm{Sn}}_{n}{mathrm{P}}_{2}{mathrm{O}}_{5+n}$ with a higher $n$ would allow for a relatively higher hole concentration and a shallow-level defect for Sn vacancy, thus calling future research in this direction." @default.
- W2997477025 created "2020-01-10" @default.
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- W2997477025 date "2019-12-30" @default.
- W2997477025 modified "2023-10-16" @default.
- W2997477025 title "Dopability of divalent tin containing phosphates for <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mi>p</mml:mi></mml:math> -type transparent conductors" @default.
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- W2997477025 doi "https://doi.org/10.1103/physrevmaterials.3.124606" @default.
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