Theoretical investigation of structural and mechanical stability of Mo2N

Guidelines for the synthesis of molybdenum nitride: Understanding the mechanism and the control of crystallographic phase and nitrogen content

“…Density of states (DOS) were calculated for MoO3, β-Mo2N, and γ-Mo2N. Our results agree with previously published works for β-Mo2N, and γ-Mo2N [49,50]. For MoO3 good agreement is also obtained, but the value of the band gap on our DOS is inferior to experimental value of band gap (around 3 eV), as expected while using a GGA functional.…”

“…The presence of this quasi-metallic state is confirmed by the intra-gap states visible in the valence band between 0 and 2 eV (Figure 7(a)). Both spectral features highlight a strong metallic character [49]. Although theoretical studies have been used to predict the electronic structure of molybdenum nitrides [49,50,80], none of these were corroborated by an experimental analysis of the valence band by UPS.…”

“…Both spectral features highlight a strong metallic character [49]. Although theoretical studies have been used to predict the electronic structure of molybdenum nitrides [49,50,80], none of these were corroborated by an experimental analysis of the valence band by UPS. The UPS spectra were analyzed following an analytical procedure developed to precisely determine quantitative parameters, such as position and relative intensity [42].…”

“…480 to 800 °C, with increasing stoichiometry [6,59]. Also, theoretical calculations of enthalpy of formation (ΔEf) for the two phases revealed that β-phase is slightly more thermodynamically stable than γ (ΔEf (β)= -1.8836 eV vs. ΔEf (γ)= -1.8049 eV) [49].…”