Oxygen-functionalized TlTe buckled honeycomb from first-principles study

A sizable band gap is crucial for the applications of topological insulators at room temperature. By first-principles calculations, we found that oxygen-functionalized TlTe buckled honeycomb, namely TlTeO, possessed quantum spin Hall (QSH) state with a sizable band gap of 0.17 eV, which owns potential applications at the room temperature. The QSH phase of TlTeO arose from the SOC-induced p-p band gap opening. In addition, the QSH phase was further confirmed by the topological invariant Z(2) and gapless edge state in the bulk gap. Significantly, the QSH phase is robustly against the external strain and possesses more than 75% oxygen coverage, making the QSH effect of TlTeO easy to be achieved experimentally. Thus, the oxygen-functionalized TlTeO film is a fine candidate material for the topological device design and fabrication.