Abstract
On the base of density functional theory calculations we investigate the atomic hydrogen adsorption on Cl- and Te-terminations of giant Rashba-split semiconductor BiTeCl and show that it leads to removal of the halogen and chalcogen top layer atoms by means of desorption of HCl and H2Te molecules. This mechanism accompanied by swapping of next Bi and deeper Te(Cl) layers with subsequent hydrogen-induced removal of Te(Cl) layer results in formation of Bi2 layer covering BiTeCl. The electronic structure of the formed Bi2@BiTeCl[Cl-term] and Bi2@BiTeCl[Te-term] interfaces shows a strong hybridization between Bi2-derived spin-split bands and BiTeCl interface states.
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