Exploring the structural, electronic, magnetic, and optical properties of NiO-X (X = Cu, Pt, Cd) materials for emerging optoelectronic applications (a first-principle insight)

Abstract An increasing goal of current research is to develop energy-efficient and less expensive materials that could harness solar technologies. Interest in developing materials with improved electronic and optical behavior with reduced losses and superior performance is a subject of great concern for researchers in order to limit energy crises. Keeping in view the recent developments and to investigate new energy materials, current research is conducted to investigate the electronic and optical response of Cu/Pt and Cd doped NiO using Wien2k code. The structural, electronic, magnetic, and optical properties of proposed materials are calculated within the framework of density functional theory. Study of electronic properties revealed the influential role of Ni 3 d , O 2 p -, Cu 3 d -, Pt 5 d -, and Cd 4 d -states that are responsible for enhancing electron transfer from valence to the conduction band. Spin-polarized density of states suggests asymmetry between spin-up and spin-dn states, consequently causing magnetism. Net magnetic moments of Cu/Pt/Cd doped NiO materials are noted to be, 2.662 <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:msub> <mml:mrow> <mml:mi mathvariant="normal">μ</mml:mi> </mml:mrow> <mml:mrow> <mml:mi mathvariant="normal">B</mml:mi> </mml:mrow> </mml:msub> </mml:math> , 2.579 <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:msub> <mml:mrow> <mml:mi mathvariant="normal">μ</mml:mi> </mml:mrow> <mml:mrow> <mml:mi mathvariant="normal">B</mml:mi> </mml:mrow> </mml:msub> </mml:math> , and 2.225 <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:msub> <mml:mrow> <mml:mi mathvariant="normal">μ</mml:mi> </mml:mrow> <mml:mrow> <mml:mi mathvariant="normal">B</mml:mi> </mml:mrow> </mml:msub> </mml:math> , respectively. Absorption spectra of Cu, Pt and Cd doped NiO show a blueshift in comparison to the absorption spectrum of NiO. Cd doped NiO material exhibits higher reflection and lower absorption in the UV region, while Cu/Pt@NiO materials demonstrate superior absorption and lower reflectivity, which suggests their potential uses in high UV optoelectronics, spintronics, sensing, photonics, and energy harvesting devices.