Beilstein J. Nanotechnol.2018,9, 1399–1404, doi:10.3762/bjnano.9.132
Chunmei Zhang Aijun Du School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Gardens Point Campus, QLD 4001, Brisbane, Australia 10.3762/bjnano.9.132 Abstract The cubic ThTaN3 compound has long been known as a semiconductor with a band gap of approximately
1 eV, but its electronic properties remain largely unexplored. By using density functional theory, we find that the band gap of ThTaN3 is very sensitive to the hydrostatic pressure/strain. A Dirac cone can emerge around the Γ point with an ultrahigh Fermi velocity at a compressive strain of 8
%. Interestingly, the effect of spin–orbital coupling (SOC) is significant, leading to a band gap reduction of 0.26 eV in the ThTaN3 compound. Moreover, the strong SOC can turn ThTaN3 into a topological insulator with a large inverted gap up to 0.25 eV, which can be primarily attributed to the inversion between
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Figure 1:
(a) Top view of ThTaN3 with green, grey, and brown spheres representing Th, N, and Ta atoms, respec...