Optical point defects in semiconductors are interesting platforms for the development of solid-state quantum technologies. Their optical properties are usually probed by measur- ing photoluminescence spectra, which provide information on excitation energies and the interaction of electrons with lattice vibrations. We present a computational study of photolu- minescence spectra of 𝛽 − 𝐺𝑎2𝑂3 ∶ 𝐶𝑟 , aimed at assessing the factors related to a single photon source. In experimental studies of this case, an emission peak at 700 nm has been observed. we performed density-functional theory (DFT) and constrained DFT calculations for several different point defects to identify Structure related to experimental emission peak. Among all the states, the structure that had a ZPL close to the exprimental value was selected. The Huang-Rhys factor (HR) and Δ𝑄 for 𝐶𝑟𝐺𝑎𝑉𝑂1 defect in order to eva‎lution of the single pho- ton generation were calculated. By calculating the photoluminescence spectrum and HR and Δ𝑄 factors, it was observed that compared to the NV center, this defect is far from a single photon emitter.

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جواد هاشمي فر

مجتبي اعلائي , مهدي صامتي