Tuning electronic and optical properties of bismuth monolayers by molecular adsorption

SURFACE SCIENCE

卷:710

Article

da Rosa, Andreia Luisa^1,2  Lima, Erika Nascimento³  da Silva, Mauricio Chagas^2,4  Pontes, Renato Borges¹  Schmidt, Tome Mauro⁵  Frauenheim, Thomas^2,6 

[1] Univ Fed Goias, Inst Phys, Campus Samambaia, BR-74690900 Goiania, Go, Brazil

[2] Univ Bremen, Bremen Ctr Computat Mat Sci, Fallturm 1, D-28359 Bremen, Germany

[3] Univ Fed Mato Grosso, Inst Phys, Grad Program Phys, BR-78060900 Cuiaba, Mato Grosso, Brazil

[4] Univ Lorraine, Lab Phys & Chim Theor, UMR 7019, F-54506 Vandoeuvre Les Nancy, France

[5] Univ Fed Uberlandia, Inst Phys, BR-38400902 Uberlandia, MG, Brazil

[6] Beijing CRSC, 10 East Xibeiwang Rd, Beijing 100193, Peoples R China

关键词: Topological insulators;    Density-functional theory;    GW Method;    Dielectric properties;    Molecular adsorption;   

DOI  :  10.1016/j.susc.2021.121849

来源: Elsevier

【 摘 要 】

We perform first-principles calculations of the electronic and dielectric properties of bismuthene functionalized with small ligands. Molecular dynamics simulations show that adsorption of these ligands are stable at 300K. We show by calculating the Z2 topological invariant that all functionalized structures have topological insulating (TI) behavior with a sizable energy band gap. All functional groups induce an electronic change enough to drastically modify the structural and electronic structure of bismuthene. Furthermore, our findings indicate that the dielectric properties exhibit a large anisotropy with the main absorption peak in the visible region.

【 授权许可】

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