Band Structure Engineering of Multinary Chalcogenide Topological Insulators

Details Band Structure Engineering of Multinary Chalcogenide Topological Insulators Band Structure Engineering of Multinary Chalcogenide Topological Insulators

2011-04-03

arxiv.org/abs/1104.0353v1

Phys. Rev. B 83, 245202 (2011)

Physics

Condensed Matter

Materials Science

5 pages, 3 figures

Scientific paper

10.1103/PhysRevB.83.245202

Topological insulators (TIs) have been found in strained binary HgTe and ternary I-III-VI2 chalcopyrite compounds such as CuTlSe2 which have inverted band structures. However, the non-trivial band gaps of these existing binary and ternary TIs are limited to small values, usually around 10 meV or less. In this work, we reveal that a large non-trivial band gap requires the material having a large negative crystal field splitting $\Delta_{CF}$ at top of the valence band and a moderately large negative $s-p$ band gap $E_g^{s-p}$. These parameters can be better tuned through chemical ordering in multinary compounds. Based on this understanding, we show that a series of quaternary I2-II-IV-VI4 compounds, including Cu2HgPbSe4, Cu2CdPbSe4, Ag2HgPbSe4 and Ag2CdPbTe4 are TIs, in which Ag2HgPbSe4 has the largest TI band gap of 47 meV because it combines the optimal values of $\Delta_{CF}$ and $E_g^{s-p}$.

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