Table 2 Lattice constant and band gap energy of pure and TM-incorporated In2S3.

From: Towards intermediate-band photovoltaic absorbers: theoretical insights on the incorporation of Ti and Nb in In2S3

 

a (Å)

c (Å)

Eg (eV)

In2S3

7.68 (7.62)12

32.91 (32.3612)

2.03 (2.0311)

\({{\rm{In}}}_{28}{{\rm{S}}}_{48}\!:\!{{\rm{Ti}}}_{4}^{16{\rm{h}}}\)

7.62

32.54

2.30

\({{\rm{In}}}_{28}{{\rm{S}}}_{48}\!:\!{{\rm{Nb}}}_{4}^{16{\rm{h}}}\)

7.64

32.64

2.17

  1. Lattice parameters a and c (in Å) and band gap of pure and TM-substituted β−In2S3 calculated with HSE functional. Experimentally reported values are given in parentheses.
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