We systematically studied the effect of h-BN and AlN substrates on the electronic properties of stanene with different strains utilizing first-principles calculations.

Based on first-principles calculations, the electronic and topological properties of halogenated (F-, Cl-, Br- and I-) arsenene are investigated in detail. It is found that the halogenated arsenene sheets show Dirac type characteristic in the absence of spin-orbital coupling (SOC), whereas energy gap will be induced by SOC with the values ranging from 0.194 eV for F-arsenene to 0.255 eV for I-arsenene. Noticeably, these four newly proposed two-dimensional (2D) systems are verified to be quantum spin Hall (QSH) insulators by calculating the edge states with obvious linear cross inside bulk energy gap. It should be pointed out that the large energy gap in these 2D materials consisted of commonly used element is quite promising for practical applications of QSH insulators at room temperature.

We investigate the electronic structure and work function modulation of α-Fe₂O₃ films by strain based on the density functional method. We find that the band gap of clean α-Fe₂O₃ films is a function of the strain and is influenced significantly by the element termination on the surface. The p_x and p_y orbitals keep close to Fermi level and account for a pronounced narrowing band gap under compressive strain, while unoccupied d_z2 orbitals from conduction band minimum draw nearer to Fermi level and are responsible for the pronounced narrowing band gap under tensile strain. The spin polarized surface state, arising from localized dangling-bond states, is insensitive to strain, while the bulk band, especially for p_z orbital, arising from extended Bloch states, is very sensitive to strain, which plays an important role for work function decreasing (increasing) under compressive (tensile) strain in Fe termination films. In particular, the work function in O terminated films is insensitive to strain because p_z orbitals are less sensitive to strain than that of Fe termination films. Our findings confirm that the strain is an effective means to manipulate electronic structures and corrosion potential.

Based on first-principles calculations, we systematically investigated the topological surface states of Bi and Sb thin films of 1–5 bilayers in (111) orientation without and with H(F) adsorption, respectively.

Based on first-principles calculations, we propose one new category of two-dimensional topological insulators (2D TIs) in chemically functionalized (-CH₃ and -OH) arsenene films. The results show that the surface decorated arsenene (AsCH₃ and AsOH) films are intrinsic 2D TIs with sizeable bulk gap. The bulk energy gaps are 0.184 eV, and 0.304 eV in AsCH₃ and AsOH films, respectively. Such large bulk gaps make them suitable to realize quantum spin Hall effect in an experimentally accessible temperature regime. Topologically helical edge states in these systems are desirable for dissipationless transport. Moreover, we find that the topological properties in these systems are robust against mechanical deformation by exerting biaxial strain. These novel 2D TIs with large bulk gaps are potential candidate in future electronic devices with ultralow dissipation.