A new diluted magnetic semiconductor based on the expanded phase of ZnS: surmounting the random distribution of magnetic impurities

Abstract

Because of the strong d-d interactions, the doped transition metal (TM) atoms in the semiconducting host matrix tend to cluster and form a random distribution or a chemical phase separation. Hence it is a long-standing dream to achieve the desired diluted magnetic semiconductor (DMS) with regularly and separately distributed TM impurities and room-temperature ferromagnetism. Here we, for the first time, demonstrate via accurate ab initio calculations that the cage-like building block Zn12S12 of the novel cluster-assembled sodalite phase of ZnS can provide an appropriate potential well to trap a foreign Mn atom, realizing regular distribution of the doped magnetic atoms. Interestingly, the endohedrally doped Mn@SOD-ZnS displays a ferromagnetic (FM) ground state with the encapsulated Mn atoms preserving their highly atom-like magnetic moment. Furthermore, such a framework is predicted to possess room-temperature half-metallicity. A detailed analysis of the electronic structure shows that the FM half-metallicity originates from the competition between the FM double exchange interaction and the anti-ferromagnetic (AFM) super-exchange interaction. The present study highlights a new avenue to achieve the needed DMS with regular distribution of the magnetic impurities.

Effects of Al content on physical properties of ZnS thin films prepared by chemical bath deposition

“…It has potential applications in optoelectronic devices [1] such as IR windows, photocatalytic degradation, bio-medical imaging and dilute magnetic semiconductors as [2,3], their wide-band-gap of 3.7 eV [4] could decrease the window absorption losses and improve the short-circuit current of the cells. To fabricate high quality ZnS thin films, various growth techniques have been used such as sol-gel [5], radio frequency magnetron sputtering [6], molecular beam epitaxy [7], spray pyrolysis [8], chemical vapor deposition [9], reverse micelle method [10], wet chemical route [11], microwave heating technique [12], hydrothermal technique [13] and chemical bath deposition (CBD) [14].…”

Room-temperature ferromagnetic half metal in (C, Mn) co-doped orthorhombic ZnO with large magneto-crystalline anisotropy energy

“…From figure 6(a), the spin-up channel shows a metallic nature, whereas the spin-down channel possesses a band gap, implying that the (C, Mn) @Orth-ZnO system is a half metal at its ground state with 100% spin polarization of conduction electrons in the vicinity of the Fermi level. This characteristic makes it an outstanding candidate for spin-selective conductors [33][34][35][36][37].…”

Study of the magnetism of C-doped MgO based on first-principles calculations and the Ising model

“…The fabrication of spintronic devices has been a very interesting topic in recent years, and the research on dilute magnetic semiconductors (DMSs) as potential spintronic devices is becoming more and more extensive. [1][2][3][4] Many studies on the synthesis of DMSs by doping transition metal (TM) impurities in semiconductors have made great progress, such as Zn-doped GaN, 5 Co-doped TiO 2 , [6][7][8] Ti-doped VO 2 , 9 Mn-doped ZnS 10 and Sc, Ti, V, Fe, Co, and Ni-doped ZnO. [11][12][13] First-principles calculations are performed to study the electronic and magnetic properties of 3d-TM atom doped m-FeS 2 and Cd 3 As 2 .…”