Pressure-driven tunable properties of the small-gap chalcopyrite topological quantum material ZnGeSb2: A first-principles study

Search for new topological quantum materials is the demand to achieve substantial growth

topological phase of matter. In this search process, theoretical prediction is crucial besides the

obvious experimental verification. Divination of topological properties in already well-known

narrow gap semiconductors is flourishing in quantum material science. We revisited the

semiconductor compound in the chalcopyrite series, some of which were potential topological

materials. Using this density functional theory-based first-principles calculations, we report a

strong topologically nontrivial phase in chalcopyrite ZnGeSb 2 , which can act as a model system

of strained HgTe. The estimates reveal the non-zero topological invariant (Z 2 ), Dirac cone

crossing in the surface spectral functions with spin-momentum locked spin texture. We also

report the tunable topological properties from nontrivial to trivial phases under moderate

hydrostatic pressure within ≈7 GPa. A minor modification of a lattice parameter is enough to

achieve this topological phase transition easily accomplished in an experimental lab. We have

incorporated the discontinuity in the tetragonal distortion of non-centrosymmetric ZnGeSb 2 to

drive the topological quantum phase transition.