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Graphite-like carbon nitride (g-$\mathrm{C_3N_4}$) is considered as apromising candidate for energy materials. In this work, the biaxial strain(-4\%-4\%) effects on piezoelectric properties of g-$\mathrm{C_3N_4}$ monolayerare studied by density functional theory (DFT). It is found that the increasingstrain can reduce the elastic coefficient $C_{11}$-$C_{12}$, and increasespiezoelectric stress coefficient $e_{11}$, which lead to the enhancedpiezoelectric strain coefficient $d_{11}$. Compared to unstrained one, strainof 4\% can raise the $d_{11}$ by about 330\%. From -4\% to 4\%, strain caninduce the improved ionic contribution to $e_{11}$ of g-$\mathrm{C_3N_4}$, andalmost unchanged electronic contribution, which is different from$\mathrm{MoS_2}$ monolayer (the enhanced electronic contribution and reducedionic contribution). To prohibit current leakage, a piezoelectric materialshould be a semiconductor, and g-$\mathrm{C_3N_4}$ monolayer is always asemiconductor in considered strain range. Calculated results show that the gapincreases from compressive strain to tensile one. At 4\% strain, the first andsecond valence bands cross, which has important effect on transition dipolemoment (TDM). Our works provide a strategy to achieve enhanced piezoelectriceffect of g-$\mathrm{C_3N_4}$ monolayer, which gives a useful guidence fordeveloping efficient energy conversion devices.

Biaxial strain enhanced piezoelectric properties in monolayer g-$\mathrm{C_3N_4}$