Inverse Design of High Absorption Thin‐Film Photovoltaic Materials
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Note that thel‐projected DOS of a group V atomα(i.e. $\rho_l^\alpha (E)$is calculated with a fixed spherical radius i.e. independent of its valence state. Physically the V3+atom has a larger ionic radius than V5+. Using larger radii for V3+atoms the calculated$s_{DOS}^{v c}$and$p_{DOS}^{v c}$are actually larger i.e. the ‘red triangles' in both (a) and (b) shifting up and right which makes the observed trends here more robustly.
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