Bismuth sodium titanate (BNT)-based, lead-free piezoelectric materials have been extensively studied due to their excellent strain characteristics and environmental friendliness. In BNTs, the large strain (S) usually requires a relatively large electric field (E) excitation, resulting in a low inverse piezoelectric coefficient d33* (S/E). Moreover, the hysteresis and fatigue of strain in these materials have also been bottlenecks impeding the applications. The current common regulation method is chemical modification, which mainly focuses on forming a solid solution near the morphotropic phase boundary (MPB) by adjusting the phase transition temperature of the materials, such as BNT-BaTiO3, BNT-Bi0.5K0.5TiO3, etc., to obtain a large strain. Additionally, the strain regulation based on the defects introduced by the acceptor, donor, or equivalent dopant or the nonstoichiometry has proven effective, but its underlying mechanism is still ambiguous. In this paper, we review the generation of strain and then discuss it from the domain, volume, and boundary effect perspectives to understand the defect dipole behavior. The asymmetric effect caused by the coupling between defect dipole polarization and ferroelectric spontaneous polarization is expounded. Moreover, the defect effect on the conductive and fatigue properties of BNT-based solid solutions is described, which will affect the strain characteristics. The optimization approach is appropriately evaluated while there are still challenges in the full understanding of the defect dipoles and their strain output, in which further efforts are needed to achieve new breakthroughs in atomic-level insight.