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First principles simulations are conducted to shed light on the question ofwhether a two-dimensional topological insulator (2DTI) phase may be obtained atthe interface between InAs and GaSb. To this end, the InAs/GaSb interface iscompared and contrasted with the HgTe/CdTe interface. Density functional theory(DFT) simulations of these interfaces are performed using a machine-learnedHubbard U correction [npj Comput. Mater. 6, 180 (2020)]. For the HgTe/CdTeinterface our simulations show that band crossing is achieved and an invertedgap is obtained at a critical thickness of 5.1 nm of HgTe, in agreement withexperiment and previous DFT calculations. In contrast, for InAs/GaSb the gapnarrows with increasing thickness of InAs; however the gap does not close forinterfaces with up to 50 layers (about 15 nm) of each material. When anexternal electric field is applied across the InAs/GaSb interface, theGaSb-derived valence band maximum is shifted up in energy with respect to theInAs-derived conduction band minimum until eventually the bands cross and aninverted gap opens. Our results show that it may be possible to reach thetopological regime at the InAs/GaSb interface under the right conditions.However, it may be challenging to realize these conditions experimentally,which explains the difficulty of experimentally demonstrating an inverted gapin InAs/GaSb.

First principles feasibility assessment of a topological insulator at the InAs/GaSb interface