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Quantum spin Hall (QSH) insulators, a new class of quantum matters, cansupport topologically protected helical edge modes inside bulk insulating gap,which can lead to dissipationless transport. A major obstacle to reach wideapplication of QSH is the lack of suitable QSH compounds, which should beeasily fabricated and has large size of bulk gap. Here we predict that singlelayer ZrTe$_5$ and HfTe$_5$ are the most promising candidates to reach thelarge gap QSH insulators with bulk direct (indirect) band gap as large as 0.4eV (0.1 eV), and robust against external strains. The 3D crystals of these twomaterials are good layered compounds with very weak inter-layer bonding and arelocated near the phase boundary between weak and strong topological insulators,which pave a new way to future experimental studies on both QSH effect andtopological phase transitions.

Transition-Metal Pentatelluride ZrTe$_5$ and HfTe$_5$: a Paradigm for Large-gap Quantum Spin Hall Insulators