Investigation Of The Pressure Effect On The Structural And Electronic Properties Of The YN Compound

Abstract

We employed first-principles calculations ( ab-initio ) based on the full-potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT) to investigate the structural and electronic properties of yttrium nitride (YN) across three phases: Wurtzite, caesium chloride (CsCl) , and rocksalt (NaCl) . These calculations were conducted at both zero pressure and under hydrostatic pressure. Our findings concur with prior research, indicating that the rocksalt-like structure is the most stable phase for YN. At zero pressure, we predict YN in the rocksalt structure to behave as a semiconductor with an indirect bandgap of 1.07 eV. The calculations suggest a phase transition from rocksalt to caesium chloride at around 127.4 GPa. Additionally, a transition from an indirect (Γ-X) bandgap semiconductor to a direct (X-X) one is predicted to occur at a pressure of approximately 83.85 GPa. To the best of our knowledge, this study presents the determination of the electron effective mass for rocksalt YN. The information gleaned from this investigation holds promise for the potential application of YN as an active layer in electronic devices like diodes and transistors