Exploring the optoelectronic properties of calcium vanadate semiconductors: A combined experimental and DFT study

• Three high-purity calcium vanadates (CaV2O6, Ca2V2O7, Ca3V2O8) were synthesized and characterized as indirect band gap semiconductors with band gaps of 2.5–3.4 eV. • Standard DFT calculations accurately describe lattice parameters and band gaps, making them sufficient for these vanadates without the need for DFT+U corrections. • All three compounds exhibit significant photo- and electro-luminescence in the visible spectrum, indicating potential for phosphor and optoelectronic applications. • CaV2O6 shows a remarkable 10-fold luminescence enhancement under a modest pressure of 0.88 GPa, highlighting its promise for pressure-tunable optical devices.