Predicted two-dimensional electrides: Lithium–carbon monolayer sheet

Lu, Ming‐Chun; Zhang, Miao; Liu, Hanyu

doi:10.1016/j.physleta.2015.07.023

Cited by 11 publications

(9 citation statements)

References 22 publications

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“…In these unique structures, the loosely bound electrons at interstitial sites form partially occupied shallow bands (interstitial bands) leading to a dramatically reduced work function and excellent conductive properties. Electrides were first realized in organic materials; however, their poor stabilities at room temperature and ambient atmosphere limited their potential for use in applications. − In recent years, inorganic electrides, which combine the unique characteristics of traditional organic electrides with much improved stabilities, have received growing attention from the theoretical viewpoint and as a source of novel materials concepts. − …”

Section: Introductionmentioning

confidence: 99%

Exploration of Stable Strontium Phosphide-Based Electrides: Theoretical Structure Prediction and Experimental Validation

et al. 2017

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Inspired by the successful synthesis of alkaline-earth-metals-based electrides [CaAlO](e) (C12A7:e) and [CaN]:e and high-throughput database screening results, we explore the potential for new electrides to emerge in the Sr-P system through a research approach combining ab initio evolutionary structure searches and experimental validation. Through employing an extensive evolutionary structure search and first-principles calculations, we first predict the new structures of a series of strontium phosphides: SrP, SrP, SrP and SrP. Of these structures, we identify SrP and SrP as being potential electrides with quasi-one-dimensional (1D) and zero-dimensional (0D) character, respectively. Following these theoretical results, we present the successful synthesis of the new compound SrP and the experimental confirmation of its structure. Although density functional calculations with the generalized gradient approximation predict SrP to be a metal, electrical conductivity measurement reveal semiconducting properties characterized by a distinct band gap, which indicates that the newly synthesized SrP is an ideal one-dimensional electride with the half-filled band by unpaired electrons. In addition to presenting the novel electride SrP, we discuss the implications of its semiconducting nature for 1D electrides in general and propose a mechanism for the formation of electrides with an orbital level diagram based on first-principles calculations.

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Section: Introductionmentioning

confidence: 99%

Exploration of Stable Strontium Phosphide-Based Electrides: Theoretical Structure Prediction and Experimental Validation

et al. 2017

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“…The electrides, in which the free-electron gas serves as the anions in the compounds, , are an important class of materials that have both a fundamental scientific value in investigating electron behavior and broad applications in catalytic field, electronic device, and so on. Nowadays, much effort has been made to search for more high-performance electrides. , Among various electrides, the two-dimensional (2D) electrides with layered structure show interesting properties because of the reduced dimensionality, − which may have relevant applications in plasmonic devices and membrane technology . Especially, a typical 2D electride Ca 2 N, written as [Ca 2 N] + e – , has been successfully synthesized experimentally, − and its 2D nanosheets can be well prepared with the liquid exfoliation method .…”

Section: Introductionmentioning

confidence: 99%

Manipulating the Electronic and Magnetic Properties of Monolayer Electride Ca₂N by Hydrogenation

Qiu

Zhang

et al. 2019

J. Phys. Chem. C

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The electride materials with free-electron gas have attracted intensive attention both experimentally and theoretically. Here, we demonstrate the effective modulation of the electronic and magnetic properties of monolayer electride Ca 2 N by hydrogenation based on first-principles calculations. The adsorption of hydrogen atoms can drive the pristine monolayer Ca 2 N from a nonmagnetic (NM) metal to a NM semiconductor in the semihydrogenation condition (one-sided coverage) and further to a ferromagnetic half-metal in the fully hydrogenation condition (two-sided coverage). In the former case, the free-electron gas on both sides of the monolayer Ca 2 N disappears, resulting in a semiconducting phase with a modest band gap of 1.13 eV. In the latter case, there is a structural phase transition from the 1 × 1 periodicity to the 3 × 3 one because of Fermi surface nesting; meanwhile, the magnetic moment of 1.0 μ B per unit cell is induced by the p orbitals of N atoms. With these flexible properties, the hydrogenated monolayer electride Ca 2 N has promising potential applications in future electronic and spintronic devices.

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“…Theorists have been active in exploring electrides. Liu and co-workers, using the CALYPSO structure-searching methodology, found that Li–C compounds are likely to be 2-D electrides . Hosono and co-workers , have carried out extensive database screening followed by density functional theory (DFT) calculations and identified some carbides as likely 2-D electrides.…”

Section: Introductionmentioning

confidence: 99%

“…Liu and co-workers, using the CALYPSO structure-searching methodology, found that Li−C compounds are likely to be 2-D electrides. 68 Hosono and co-workers 69,70 have carried out extensive database screening followed by density functional theory (DFT) calculations and identified some carbides as likely 2-D electrides. Ma and co-workers have designed 89 new inorganic electrides that are classified into 3-D, 2-D, and 0-D by what they call inverse design.…”

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confidence: 99%

Structural Diversity and Electron Confinement in Li₄N: Potential for 0-D, 2-D, and 3-D Electrides

et al. 2016

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In pursuit of new lithium-rich phases and potential electrides within the Li-N phase diagram, we explore theoretically the ground-state structures and electronic properties of LiN at P = 1 atm. Crystal structure exploration methods based on particle swarm optimization and evolutionary algorithms led to 25 distinct structures, including 23 dynamically stable structures, all quite close to each other in energy, but not in detailed structure. Several additional phases were obtained by following the imaginary phonon modes found in low-energy structures, as well as structures constructed to simulate segregation into Li and LiN. The candidate LiN structures all contain NLi polyhedra, with n = 6-9. They may be classified into three types, depending on their structural dimensionality: NLi extended polyhedral slabs joined by an elemental Li layer (type a), similar structures, but without the Li layer (type b), and three-dimensionally interconnected NLi polyhedra without any layering (type c). We investigate the electride nature of these structures using the electron localization function and partial charge density around the Fermi level. All of the structures can be characterized as electrides, but they differ in electronic dimensionality. Type-a and type-b structures may be classified as two-dimensional (2-D) electrides, while type-c structures emerge quite varied, as 0-D, 2-D, or 3-D. The calculated structural variety (as well as detailed models for amorphous and liquid LiN) points to potential amorphous character and likely ionic conductivity in the material.

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Predicted two-dimensional electrides: Lithium–carbon monolayer sheet

Cited by 11 publications

References 22 publications

Exploration of Stable Strontium Phosphide-Based Electrides: Theoretical Structure Prediction and Experimental Validation

Exploration of Stable Strontium Phosphide-Based Electrides: Theoretical Structure Prediction and Experimental Validation

Manipulating the Electronic and Magnetic Properties of Monolayer Electride Ca₂N by Hydrogenation

Structural Diversity and Electron Confinement in Li₄N: Potential for 0-D, 2-D, and 3-D Electrides

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Predicted two-dimensional electrides: Lithium–carbon monolayer sheet

Cited by 11 publications

References 22 publications

Exploration of Stable Strontium Phosphide-Based Electrides: Theoretical Structure Prediction and Experimental Validation

Exploration of Stable Strontium Phosphide-Based Electrides: Theoretical Structure Prediction and Experimental Validation

Manipulating the Electronic and Magnetic Properties of Monolayer Electride Ca2N by Hydrogenation

Structural Diversity and Electron Confinement in Li4N: Potential for 0-D, 2-D, and 3-D Electrides

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Manipulating the Electronic and Magnetic Properties of Monolayer Electride Ca₂N by Hydrogenation

Structural Diversity and Electron Confinement in Li₄N: Potential for 0-D, 2-D, and 3-D Electrides