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  • 8/19/2022

HUC Academic Repository

Surface effects on the electronic and optical properties of the Mn3P alloy for optoelectronic applications

The theoretical realization of the Mn3P alloy with a DO3-Type-structure appears to be half-metallic (HM) with full spin polarization (SP). We predicted electronic, magnetic and optical properties for Mn3P bulk and surfaces states. The calculations entailed the use of the first-principle investigation to demonstrate the properties of Mn3P with the DO3-Type-structure. When compared with other terminations, the Mn(A)-P termination was stable due to weak relaxation. This termination preserved HM, which indicates this alloy is a typical candidate for spintronic systems. Other types of terminations destroy HM due to a small exchange split. Its stability, which indicates the capability of increasing the Mn(A)-P termination, was larger than other Mn(B) termination. The optical properties were investigated in the bulk and surface states. The metallic property of the bulk and surface Mn3P was confirmed, and optical response in the infrared (IR) and visible ranges for all cases were found, which indicates this alloy is a typical candidate for optical filters devices. The (001) surface showed a higher response to incident light when compared with bulk state due to lake of light penetration through matter in that negative region. The Eloss L (ω) value in the IR, visible, and edge of ultraviolet (UV) regions showed low and higher optical absorption α(ω) in them(001), indicating this surface causes this alloy as a good candidate for optoelectronic systems.

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