Abstract
The structure, stability, elastic, electronic, and optical properties of trigonal AZn 2 N 2 (A = Ca, Sr, Ba) are simulated and compared in this work. The stability and physical properties of BaZn 2 N 2 are mainly highlighted. According to the calculated results, three compounds are thermodynamically and mechanically stable, and they are brittle materials. The stability of trigonal BaZn 2 N 2 is confirmed by using the different theoretical approaches. The direct band gap transition is allowed at the Γ point for each compound. The predicted direct band gaps are 1.733, 1.507, and 1.510 eV for CaZn 2 N 2 , SrZn 2 N 2 , and BaZn 2 N 2 , respectively. The valence band is mostly composed of the N-2p orbitals, while the conduction band is mainly contributed from the Ca-3d/Sr-4d/Ba-5d orbitals. The results show that the electron shows high mobility for carrier transport, and the value of exciton binding energy is less than 80 meV. Furthermore, compared to CaZn 2 N 2 and SrZn 2 N 2 , BaZn 2 N 2 shows excellent light absorption capacity in the visible region. This study indicates that BaZn 2 N 2 is a desirable material for solar cell applications.
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