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Two-dimensional (2D) semiconductors with desirable bandgaps and high carrier mobility have great potential in electronic and optoelectronic applications. In this work, we proposed α-TeB and β-TeB monolayers using density functional theory (DFT) combined with the particle swarm-intelligent global structure search method. The high dynamical and thermal stabilities of two TeB structures indicate high feasibility for experimental synthesis. The electronic structure calculations show that the twodoi:10.3390/molecules26216404 pmid:34770813 pmcid:PMC8588529 fatcat:aximpkh2fjfntpnjtygemvsmq4