Assessment of Electromechanical and Piezoelectric Properties in HfSe 2 Monolayer From First‐Principles Calculations

ABSTRACT The electromechanical and piezoelectric properties of the HfSe 2 monolayer have been comprehensively investigated using first‐principles theory. The structural stability of the material was confirmed through both dynamic and static analyses. The evaluation of the mechanical properties revealed a remarkable critical strain of ε = 0.26, indicating excellent mechanical flexibility. Electronic band structure analysis reveals that the HfSe 2 monolayer is an indirect semiconductor with a band gap of approximately 1.44 eV, indicating its suitability for optical applications. Furthermore, the piezoelectric behavior of the material has been thoroughly explored, yielding e and d coefficients of 4.81 (×10 −10 C/m) and 10.15 (pm/V), respectively. The coupling between mechanical strain and electrical energy conversion was quantitatively predicted through the calculated piezoelectric coefficients. These findings provide valuable insights for the development of the HfSe 2 monolayer in optoelectronic and piezoelectric applications.