article · RSC Advances
were found to be 4.73 eV, 4.55 eV, and 4.37 eV, respectively, based on GGA-PBE. To improve the accuracy, we also used the mBJ-GGA method, which yielded band gaps of 5.5 eV, 5.1 eV, and 5.9 eV, respectively, and these values indicated that all the three phases absorb in the ultraviolet (UV) region. Additionally, the static dielectric constants were calculated to be 2.64, 2.57, and 2.40, respectively, confirming their excellent insulating properties. These results highlight the potential of gabapentin polymorphs for UV optoelectronic applications such as UV detectors, reflective coatings, and high-frequency insulators.
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DOI: 10.1039/d5ra03480a
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