Abstract
We performed first principles calculations on the recently synthesized NaReN2. This compound is the main product of the reaction between Re and NaN3 in forming the super hard material ReN2. Theoretical calculations of sodium rhenium nitride, such as band structure and density of states (DOS) were performed. The partial density of states (PDOS) was also included to determine the contribution of individual atoms to the electronic states. The theoretical data reveal that the material possesses a rather narrow bandgap of 0.26 eV. Semi-conducting materials with such low bandgap values have interesting applications in various fields. The optical properties were also studied indicating possible application of NaReN2 in opto-electronic devices. Excitonic study reveals the weak excitonic behavior of this material. Thus, first principles calculations on this material provide necessary theoretical information on physicochemical properties of NaReN2.
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