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Aiming at the future spintronics device applications of the spin-polarizedsurface states in three-dimensional topological insulator, a highly insulatingbulk state and a tunable Dirac cone surface state are required. Here we employa slab model having hetero-structural Bi2Se3-related quintuple layers andperform first-principles simulations. Our computational results show that theDirac-point energy can be optimally tuned by selecting an appropriate pair ofmaterials so that the work function at the surface quintuple layer is slightlydifferent from that at the inner quintuple layers. The ideal surface state isobtained in Bi2Te3/(Bi2Te2Se)4/Bi2Te3 slab, in which the Fermi lines show thesignificant warping effect and both the in-plane and the out-of-planecomponents of the spin polarization emerge.

DFT-Based Engineering of Dirac Surface Energy in Topological-Insulator Multilayers