Steady semiconducting properties of monolayer PtSe2 with non-metal atom and transition metal atom doping

Literature Information

Publication Date 2020-02-13
DOI 10.1039/C9CP06249A
Impact Factor 3.676
Authors

Ranzhuo Huang, Tianxing Wang, Xianqi Dai, Shuyi Wei, Yaqiang Ma


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Abstract

Based on density functional theory, the electronic structure and magnetic properties of monolayer PtSe2 doped with different atoms were studied. The Pt and Se atoms are replaced by a transition metal atom (Mn) and a non-metal atom X (X = N, P, As), respectively. The pristine monolayer PtSe2 is a semiconductor with an indirect band gap of 1.352 eV. For one non-metal atom doping, the doped system exhibits indirect band gap magnetic semiconducting properties and the magnetic moment is less than 1 μB and mainly comes from the hybridization of Pt-5d and X-p orbitals. The N-Doped system still retains the magnetic semiconducting properties under strain (from −10% to 13%) and the band gap varies from 0.059 eV to 1.308 eV. For two X doped systems, three different configurations are considered. The doped systems retain the indirect band gap semiconducting properties except for the third nearest neighbor N-doped system (direct band gap). But, for all N-doped and the second nearest neighbor P-doped systems, the magnetic moment increases to more than double. Meanwhile, all X-doped monolayer PtSe2 systems exhibit p-type semiconducting characteristics. For (Mn, X) co-doped systems, the magnetic moments are mainly localized in the Mn 3d orbital and there is strong p–d hybridization between Mn atoms and X atoms. The (Mn, N/P) co-doped system still exhibits magnetic semiconducting properties. These results are important for designing semiconductor devices and electronic spin devices based on monolayer PtSe2.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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