DFT Calculation of the Electronic Properties of Cubic Ti₃Sb Crystals with Adsorbed and/or Partially Substituted Nitrogen

Due to their chemical structure and convenient, tunable physicochemical properties, intermetallic alloys and materials are promising for use in various fields, such as gas sensors. The aim of this study was to perform DFT GGA calculations of the adsorption energy of atomic nitrogen and the properties of partially substituted metal atoms with nitrogen in Ti3Sb supercells with an A15 cubic structure. Adsorption and doping at various adsorption sites and crystallographic orientations (110; 111; 100), as well as their electronic properties, were studied in 2 × 2, 3 × 3, and 5 × 5 supercells. The density of states (DOS) of Ti3Sb–N supercells with two different positions of partial substitution of nitrogen for Ti3Sb metal atoms was calculated: N/Ti and N/Sb. Comparative data show that the structural and energetic properties of Ti3Sb–N vary compared to pure Ti3Sb. Controlled incorporation of nitrogen atoms and partial substitution of Ti3Sb atoms allow for tuning of the properties of Ti3Sb–N. These data can be used to optimize and predict the electronic structure and response characteristics of such materials for electronics and catalysis. They are also important as potential sensor materials with exceptional properties and promising applications for nitrogen detection in targeted developments.