(http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.We report the first-principle study on the recovery and linearization of Dirac cones in the electronic band structures of a few bilayer Sb(111) films ( n-BL Sb) by surface modification. Due to the interaction between the surface states on the two surfaces of a free-standing film, the distorted Dirac cone in n-BL Sb(111) (n < 5) disappears. We demonstrate that the Dirac cone can be restored by functionalizing one surface with certain atoms including H, Ag, and Au, to reduce the inter-surface interaction. We further show that an ideal Dirac cone with linear dispersion of topological surface states near the zone center can be realized by functionalizing both surfaces of the film with oxygen, which enhances spin-orbital coupling. The realization of Dirac cone by surface functionalization shows promise for applications of topologic materials to spintronic devices and their operation in complicated conditions. Keywords: Few bilayer Sb(111) films ; Dirac cones; Surface modification; First-principles calculations
BackgroundIn solid-state materials, the modification of electronic states (including spin states) at the interface and on the surface can strongly affect the electronic and magnetic properties of materials. By engineering the interfaces and surfaces of materials based on such modification, devices with versatile functions can be realized [1]. In recent years, a new class of materials, topological insulators (TIs) [2][3][4][5][6][7][8][9][10][11][12][13][14][15], has attracted extensive attention in condensed-matter physics and materials science. TIs in two or three dimensions (2D or 3D) have a nontrivial band order and a bandgap, often generated by the spin-orbit coupling (SOC) effect [16][17][18]. The boundaries (surfaces and interfaces in 3D or edges in 2D) of a TI have gapless states that are protected by time-reversal symmetry. The boundary states of a TI lead to the formation of robust conducting channels with properties that are distinguished from any other low-dimensional systems [18]. These states are predicted to have special properties, such as supporting dissipationless spin currents that may have potential applications in spintronics and quantum computation. The topological surface states can also play a vital role in facilitating surface reactions by serving as an effective electron bath, which may provide new design of heterogeneous catalysts [19]. TIs have also shown promise for thermoelectric applications [20].The TIs discovered so far include simple semimetals (Sb and Bi) [ 4,[21][22][23][24][25][26][27][28][29], alloys (Bi1 − xSbx) [4,16], binary compounds (HgTe, Bi2Se3, Sb2Te3, and Bi2Te3) [4-10, 20, 30-36], and ternary semiconducting Heusler compounds [12][13][14]. As a simple elemental TI, semimetal Sb has t...