Exploring structural, electronic, optical, magnetic, and thermoelectric properties of Pt doped and Pt-Cu/Au co-doped GaN

Abstract

We present a computational research on investigating the structural, electronic, optical, magnetic, and thermoelectric properties of Pt doped and Pt-Cu/Au co-doped GaN using the Wien2k code. The PBE-GGA approximation is employed in Wien2k code using density functional theory. Study of electronic properties reveals that the d-states of Pt, Cu, and Au atoms participate actively in transferring electron from valence to conduction band and their addition as mono and co-doped formation turns the non-magnetic character of GaN to magnetic. A blueshift in absorption spectrum appear and absorption is more pronounced for Pt-Cu/Au co-doped GaN, suggesting the use of these materials for high energy UV optoelectronics, spintronics, photonic, and sensing devices. However, lower reflection and enhanced conductivity of Pt-Cu/Au co-doped materials in the UV region extends their potential applications in high frequency electronics. Moreover, higher ZT value of Pt@GaN suggest it a better thermoelectric source other than Pt-Cu/Au@GaN.

Ab initio study of p- and n-type doping of two-dimensional MoO2: investigation of a pn-homojunction

“…Doping is a process by which impurities are intentionally added to a material to modify its properties. In the case of TMDCs, it has been demonstrated that doping by substitution of metallic atoms or chalcogens allows for the modification of electronic and optical properties [19,20], control of conductivity and magnetization [21], improvement of catalytic properties [22], etc. The p-type (n-type) doping is the introduction of acceptor (donor) impurities.…”