First-Principles Calculation of the Bulk Photovoltaic Effect in the Polar Compounds LiAsS$_\text{2}$, LiAsSe$_\text{2}$, and NaAsSe$_\text{2}$

John A. Brehm; Steve M. Young; Fan Zheng; Andrew M. Rappe

doi:10.1063/1.4901433

paper

First-Principles Calculation of the Bulk Photovoltaic Effect in the Polar Compounds LiAsS $_{2}$ , LiAsSe $_{2}$ , and NaAsSe $_{2}$

arXiv:1408.2819 · doi:10.1063/1.4901433

Abstract

We calculate the shift current response, which has been identified as the dominant mechanism for the bulk photovoltaic effect, for the polar compounds LiAsS $_{2}$ , LiAsSe $_{2}$ , and NaAsSe $_{2}$ . We find that the magnitudes of the photovoltaic responses in the visible range for these compounds exceed the maximum response obtained for BiFeO $_{3}$ by 10 - 20 times. We correlate the high shift current response with the existence of $p$ states at both the valence and conduction band edges, as well as the dispersion of these bands, while also showing that high polarization is not a requirement. With low experimental band gaps of less than 2 eV and high shift current response, these materials have potential for use as bulk photovoltaics.

10 pages, 5 figures

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Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

First-Principles Calculation of the Bulk Photovoltaic Effect in the Polar Compounds LiAsS2​, LiAsSe2​, and NaAsSe2​

Abstract

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First-Principles Calculation of the Bulk Photovoltaic Effect in the Polar Compounds LiAsS $_{2}$ , LiAsSe $_{2}$ , and NaAsSe $_{2}$