The Social Exchange Theory (SET) and the Job Demands-Resources integrated model are used to explore the effects of Individual Knowledge Diversity (IKD), AI-Driven Climate (AIC), and Perceived Sustainability Integration (PSI) on employee Innovative Behavior (IB), considering the mediating role of psychological contract breach (PCB). Data from 319 full-time employees from private and public sector organizations and complementary Partial Least Squares Structural Equation Modelling (PLS-SEM) and Necessary Condition Analysis (NCA) were used as study I and study II analyses. The PLS-SEM findings suggest that IKD and AIC are significant mandatory conditions for IB, and PCB acts as a significant mediator for IKD, AIC, PSI, and IB. While NCA complements that IKD and AIC are necessary conditions for employee IB. This study offers recommendations for management practices and outlines promising avenues for future research.