Negative Piezoelectric Response in YS2
1Department of Applied Physics and MIIT Key Laboratory of Semiconductor Microstructure and Quantum Sensing, Nanjing University of Science and Technology, Nanjing 210094, People's Republic of China.
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The magnetic and piezoelectric properties of the YX2 (X = S, Se and Te) monolayers have been investigated using first-principles calculations. The spin-polarized electronic band structures of both monolayer and bilayer systems were analyzed using the HSE hybrid functional and the conventional PBE + U approach. Our results show that the YS2 monolayer adopts a 1H structure and exhibits a negative in-plane piezoelectric coefficient d 11 = -2.53 × 10-10 C/m. The substantial Born effective charge induces a negative response along the in-plane armchair direction. These findings reveal an intricate relationship between structural configurations and p-orbital ferromagnetism in transition-metal dichalcogenides, providing valuable insights for future exploration of piezoelectric materials.
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