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Intrinsic white-light photoluminescent rare-earth free materials are promising candidates in the field of environment-friendly optical devices. They are important because white-light materials such as LED devices contribute to safe-energy from photoluminescent emission, which simulates daylight in brightness and comfort at home and/or within industrial environments. Thus, it is a natural path that experimental and theoretical efforts can be combined to understand the best way to reach superior photoluminescent properties in materials. The ultrasonic spray pyrolysis method was employed in this study to synthesize shape-oriented MgMoO4 nanoparticles with different morphologies after heat treament, which exhibits singular photoluminescence emission spectra with intrinsic white-light emission. For a deep discussion on the electronic structure, quantum mechanical calculations at the DFT/B3LYP level were performed such as in monoclinic β-MgMoO4 bulk in its surfaces combined with the Wulff construction. The wideband approach was considered for investigating fundamental and excited electronic states (singlet and triplet). The morphological analysis indicates a thermal-active morphological modulation that induces the stabilization of hexagonal planes such as (100) and (010). The DFT calculations enabled us to understand the charge-transfer process along [MgO6] and [MoO4] clusters from characterizing fundamental singlet (s) and the excited singlet (s*) and triplet (t*) electronic states.