High piezoelectric coefficients and rich phase transitions in ternary TlXY (X = S, Se; Y = Cl, Br, I) monolayers

In this work, we investigated the structural, electronic, optical, and piezoelectric properties of TlXY (X = S, Se; Y = Cl, Br, I) monolayers using the first -principles calculations. Five types of TlXY monolayers are structurally stable. The band gap, which ranges from 0.371-2.196 eV, is direct for most TlXY and indirect for TlSeBr. With adequate flexibility, the in -plane and out -of -plane piezoelectric coefficients, d 11 and d 31 , of TlXY can approach 77.05-90.55 pm/V and 0.70-1.08 pm/V, respectively, which is larger than those of reported 2D materials. Strain can cause a direct -to -indirect band gap transition or even a topological phase transition. Furthermore, TlSeBr and TlSI can undergo structural phase transitions, resulting in dramatic changes in electronic structure and optical absorption. Our results suggest 2D TlXY as a series of promising materials for optoelectronic and piezoelectric applications.