Abstract
Using first-principles calculations we have investigated the stability, mechanical, electronic structure, and optical properties of the newly synthesized imidoox-onitridophosphate (AlP6O(NH)(2)N-9). 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)(2)N-9 can be classified as a brittle material. In addition, we found that the calculated PBE electronic band structure revealed that the AlP6O(NH)(2)N-9 is a semiconductor with an indirect band gap of 1.46 eV. Also, the investigated optical properties of the AlP6O(NH)(2)N-9 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.