First principles study of scandium nitride and yttrium nitride alloy system: Prospective material for optoelectronics

• Some physical properties of ScN and YN alloys have been investigated.
• The optical properties are studied for the first time.
• The interesting optical characteristics of ScxY1−xN alloy reveal its importance for optoelectronic applications.

Besides many other state of the art promising applications, transition metal (TM) nitride materials are intensively investigated on account of considered potential materials for optoelectronic applications. In this study computations pertaining to structural, electronic as well as the optical properties of Scandium Nitride (ScN), Yttrium Nitride (YN) and their mutual alloying (ScxY1−xN), for x = 0.25, 0.50, 0.75, are presented. These computations are carried out by employing the full potential (FP) linearized augmented plane wave (LAPW) plus local orbitals (lo) method designed within density functional theory (DFT). Structural parameters are calculated at the level of Perdew Burke and Ernzerhof (PBE) parameterized generalized gradient approximations (GGA), where to investigate electronic and optical properties, Tran–Blaha modified Becke–Johnson (mBJ) potential is involved. From our calculations, a very small variation is noted in lattice constant values of ScxY1−xN alloying system as a function of Y content, reflecting to appropriate alloying of ScN and YN. Moreover, effect of the site preference for two different configurations is also analyzed. The lower absorption of ScxY1−xN system in the visible light region together with less than 30% reflectivity for entire alloying range lead to their transparent nature. Additionally fascinating characteristics, like high mechanical strength, tunable energy band gap, transparent nature, and lower reflectivity of the ScYN alloying system provoke their further potential in optoelectronics.

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