A Non-Natural Wurtzite Polymorph of HgSe: A Potential 3D Topological Insulator

A Non-Natural Wurtzite Polymorph of HgSe: A Potential 3D Topological Insulator. Dumett Torres, D., Banerjee, P., Pamidighantam, S., & Jain, P., K. Chemistry of Materials, 29(15):6356-6366, American Chemical Society, 8, 2017.

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This article demonstrates the power of topotactic synthesis coupled with density functional theory (DFT) for accessing and exploring new phases of matter. Naturally occurring HgSe is a semimetal with a zero gap. Unlike this natural zincblende form of HgSe, our DFT investigations predict that wurtzite HgSe has both an inverted band structure and a band gap, making it a 3D topological insulator (TI). Calculated band structures of HgxCd1–xSe alloys containing strongly relativistic Hg and weakly relativistic Cd show that band gap opening is a consequence of symmetry breaking resulting from a combination of crystal anisotropy and the scalar relativistic effect of Hg electrons. The relativistic contribution of Hg is significant enough in alloys with x ≥ 0.33 for achieving 3D TI behavior at room temperature. We experimentally realize the non-natural wurtzite form by topotactic ion exchange of wurtzite CdSe nanocrystals (NCs), which yields alloy NCs in the range x = 0–0.54 whose measured band gaps follow the pred...

@article{
 title = {A Non-Natural Wurtzite Polymorph of HgSe: A Potential 3D Topological Insulator},
 type = {article},
 year = {2017},
 pages = {6356-6366},
 volume = {29},
 websites = {https://pubs.acs.org/doi/10.1021/acs.chemmater.7b01674},
 month = {8},
 publisher = {American Chemical Society},
 day = {8},
 id = {e5eeed0c-cb9f-3c55-87ba-f6145d2ee88a},
 created = {2019-10-01T17:21:24.980Z},
 accessed = {2019-09-19},
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 last_modified = {2020-05-11T14:43:27.187Z},
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 abstract = {This article demonstrates the power of topotactic synthesis coupled with density functional theory (DFT) for accessing and exploring new phases of matter. Naturally occurring HgSe is a semimetal with a zero gap. Unlike this natural zincblende form of HgSe, our DFT investigations predict that wurtzite HgSe has both an inverted band structure and a band gap, making it a 3D topological insulator (TI). Calculated band structures of HgxCd1–xSe alloys containing strongly relativistic Hg and weakly relativistic Cd show that band gap opening is a consequence of symmetry breaking resulting from a combination of crystal anisotropy and the scalar relativistic effect of Hg electrons. The relativistic contribution of Hg is significant enough in alloys with x ≥ 0.33 for achieving 3D TI behavior at room temperature. We experimentally realize the non-natural wurtzite form by topotactic ion exchange of wurtzite CdSe nanocrystals (NCs), which yields alloy NCs in the range x = 0–0.54 whose measured band gaps follow the pred...},
 bibtype = {article},
 author = {Dumett Torres, Daniel and Banerjee, Progna and Pamidighantam, Sudhakar and Jain, Prashant K.},
 doi = {10.1021/acs.chemmater.7b01674},
 journal = {Chemistry of Materials},
 number = {15}
}

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