Abstract
Semiconductor tellurium is an excellent performance material, tellurium and its compounds have been extensive researched in the low-dimensional field. Inspired by the synthesis of a one-dimensional tellurium atomic chains, we predict a new one-dimensional Te2I single-atomic chain structure based on firstprinciples. Using first-principles calculations, Te2I single-atomic chain has an exfoliated energy of 137.95 meV, suggesting that the exfoliation of atomic chains materials from the bulk phase could be feasible. The single-atomic chain structure is an indirect band gap semiconductor with a band gap of 1.51 eV. In addition, its dynamic and thermodynamic properties indicate that the structure is stable at room temperature. Remarkably, it exhibits good electronic conductivity and a large difference in electron and hole mobilities, indicating that it is favorable for the migration and separation of photogenerated carriers. The absorption spectrum of one-dimensional Te2I single-atomic chain exhibits a strong light-harvesting ability in the ultraviolet region, suggesting its potential application in optoelectronic devices