First Principles Prediction of the Magnetic Properties of Fe-X6 (X = S, C, N, O, F) Doped Monolayer MoS2
نویسندگان
چکیده
Using first-principles calculations, we have investigated the electronic structure and magnetic properties of Fe-X6 clusters (X = S, C, N, O, and F) incorporated in 4 × 4 monolayer MoS2, where a Mo atom is substituted by Fe and its nearest S atoms are substituted by C, N, O, and F. Single Fe and Fe-F6 substituions make the system display half-metallic properties, Fe-C6 and Fe-N6 substitutions lead to a spin gapless semiconducting behavior, and Fe-O6 doped monolayer MoS2 is semiconducting. Magnetic moments of 1.93, 1.45, 3.18, 2.08, and 2.21 μB are obtained for X = S, C, N, O, and F, respectively. The different electronic and magnetic characters originate from hybridization between the X and Fe/Mo atoms. Our results suggest that cluster doping can be an efficient strategy for exploring two-dimensional diluted magnetic semiconductors.
منابع مشابه
Design of Biosensors Based Transition-Metal Dichalcogenide for DNA-base Detection: A First-Principles Density Functional Theory Study
The main function purpose of nanobiosensors is to sense a biologically specific material and the kind of sensing platform and doping engineering has been an emerging topic and plays an important role in monolayer molybdenum disulfide (mMoS2). In this paper, we theoretically reveal the electronic structures of mMoS2 doped by 3d transition metals. Furthermore, adsorption of nucleic acid [Adenine ...
متن کاملStructural, magnetic and electrical properties of pure and Dy-doped Fe2O3 nanostructures synthesized using chemical thermal decomposition technique
Pure (S1) and Dy3+-doped α-Fe2O3 (S2 and S3) nanoparticles were prepared by a combustion synthesis method at 700 ºC for 8 h using Fe(acac)3 (Tris(acetylacetonato)Iron(III)) as raw material. Characterizations of the prepared powders were carried out by powder X-ray diffraction (PXRD). Structural analysis was performed b...
متن کاملStructural, magnetic and electrical properties of pure and Dy-doped Fe2O3 nanostructures synthesized using chemical thermal decomposition technique
Pure (S1) and Dy3+-doped α-Fe2O3 (S2 and S3) nanoparticles were prepared by a combustion synthesis method at 700 ºC for 8 h using Fe(acac)3 (Tris(acetylacetonato)Iron(III)) as raw material. Characterizations of the prepared powders were carried out by powder X-ray diffraction (PXRD). Structural analysis was performed b...
متن کاملFerromagnetism in Transitional Metal-Doped MoS2 Monolayer.
Manipulating electronic and magnetic properties of two-dimensional (2D) transitional-metal dichalcogenides (TMDs) MX2 by doping has raised a lot of attention recently. By performing the first-principles calculations, we have investigated the structural, electronic, and magnetic properties of transitional metal (TM)-doped MoS2 at low and high impurity concentrations. Our calculation result indic...
متن کاملThe electronic structure and optical properties of Mn and B, C, N co-doped MoS2 monolayers
The electronic structure and optical properties of Mn and B, C, N co-doped molybdenum disulfide (MoS2) monolayers have been investigated through first-principles calculations. It is shown that the MoS2 monolayer reflects magnetism with a magnetic moment of 0.87 μB when co-doped with Mn-C. However, the systems co-doped with Mn-B and Mn-N atoms exhibit semiconducting behavior and their energy ban...
متن کامل