First-principles calculations of mechanical, electronic and optical properties of a new imidooxonitridophosphate

Abstract Using first-principles calculations we have investigated the stability, mechanical, electronic structure, and optical properties of the newly synthesized imidooxonitridophosphate (AlP6O(NH)2N9). We found that this compound is dynamically stable and it satisfies the Born criteria for mechanical stability. The mechanical properties are evaluated by Voigt-Reuss-Hill approximation and according to Poisson’s and Pugh’s ratios, the AlP6O(NH)2N9 can be classified as a brittle material. In addition, we found that the calculated PBE electronic band structure revealed that the AlP6O(NH)2N9 is a semiconductor with an indirect band gap of 1.46 eV. Also, the investigated optical properties of the AlP6O(NH)2N9 demonstrates an anisotropic optical behavior for a photon energy less than 25 eV. All these properties make it a good candidate as a luminescent sensor.