Variations of Ionization Potential and Electron Affinity as a Function of Surface Orientation: The Case of Orthorhombic SnS

Vladan Stevanović; Katy Hartman; R. Jaramillo; Shriram Ramanathan; Tonio Buonassisi; Peter Graf

doi:10.1063/1.4879558

Variations of Ionization Potential and Electron Affinity as a Function of Surface Orientation: The Case of Orthorhombic SnS

Vladan Stevanović, Katy Hartman, R. Jaramillo, Shriram Ramanathan, Tonio Buonassisi, Peter Graf

Computational Science

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Abstract

We investigated the dependence of absolute SnS band-edge energies on surface orientation using density functional theory and GW method for all surfaces with Miller indices -3 ≤ h; k; l ≤ 3 and found variations as large as 0.9 eV as a function of (hkl). Variations of this magnitude may affect significantly the performance of photovoltaic devices based on polycrystalline SnS thin-films and, in particular, may contribute to the relatively low measured open circuit voltage of SnS solar cells. X-ray diffraction measurements confirm that our thermally evaporated SnS films exhibit a wide distribution of different grain orientations, and the results of Kelvin force microscopy support the theoretically predicted variations of the absolute band-edge energies.

Original language	American English
Article number	211603
Number of pages	4
Journal	Applied Physics Letters
Volume	104
Issue number	21
DOIs	https://doi.org/10.1063/1.4879558 https://doi.org/10.1063/1.4879558
State	Published - 26 May 2014

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NREL/JA-5K00-62429

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abstract = "We investigated the dependence of absolute SnS band-edge energies on surface orientation using density functional theory and GW method for all surfaces with Miller indices -3 ≤ h; k; l ≤ 3 and found variations as large as 0.9 eV as a function of (hkl). Variations of this magnitude may affect significantly the performance of photovoltaic devices based on polycrystalline SnS thin-films and, in particular, may contribute to the relatively low measured open circuit voltage of SnS solar cells. X-ray diffraction measurements confirm that our thermally evaporated SnS films exhibit a wide distribution of different grain orientations, and the results of Kelvin force microscopy support the theoretically predicted variations of the absolute band-edge energies.",

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AU - Ramanathan, Shriram

AU - Buonassisi, Tonio

AU - Graf, Peter

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AB - We investigated the dependence of absolute SnS band-edge energies on surface orientation using density functional theory and GW method for all surfaces with Miller indices -3 ≤ h; k; l ≤ 3 and found variations as large as 0.9 eV as a function of (hkl). Variations of this magnitude may affect significantly the performance of photovoltaic devices based on polycrystalline SnS thin-films and, in particular, may contribute to the relatively low measured open circuit voltage of SnS solar cells. X-ray diffraction measurements confirm that our thermally evaporated SnS films exhibit a wide distribution of different grain orientations, and the results of Kelvin force microscopy support the theoretically predicted variations of the absolute band-edge energies.

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Variations of Ionization Potential and Electron Affinity as a Function of Surface Orientation: The Case of Orthorhombic SnS

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