First-principles study of B or Al-doping effect on the structural, electronic structure and magnetic properties of γ -graphyne

Yun, Jiangni; Zhang, Zhiyong; Yan, Junfeng; Zhao, Wenguang; Xu, Manzhang

doi:10.1016/j.commatsci.2015.06.022

Cited by 21 publications

(10 citation statements)

References 43 publications

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“…The estimated band gaps of graphyne-like families (monolayer, bilayer, multilayer, nanotubes, and nanoribbons) with and without strain by different functionals are compiled in Table 2 . A wide range of band gap levels were found for γ -GY [ 121 , 122 , 123 , 124 , 125 , 126 , 127 , 128 , 129 ] and γ -GDY [ 42 , 106 , 121 , 125 , 126 , 127 , 130 , 131 , 132 , 133 , 134 ] (0.447–2.23 eV for γ -GY and 0.44–1.21 eV for γ -GDY), which is strictly related to the applied calculation functionals, as reviewed in Table 2 .…”

Section: Electronic Propertiesmentioning

confidence: 99%

“…The effect of dopant distribution and functional groups on adjusting the electronic or magnetic properties of GYs might lead to new promising electronic, optoelectronic, and spintronic devices. The calculations revealed that unmodified γ-graphyne is a nonmagnetic semiconductor [ 128 ], while the adsorption of transition metal (TM) atoms might drastically change the electronic structure of and add ferromagnetic features to GY nanostructures [ 163 , 164 ]. In 2012, He et al theoretically investigated (DFT + U) the electronic structure and magnetism of GDY and GY doped with single 3 d transition metals (V, Cr, Mn, Fe, Co, and Ni) [ 164 ] The adsorption of metal atoms on the GDY and GY surfaces generated charge transfer between metallic adatoms and polymeric sheets.…”

Section: Magnetism Of Pure and Doped Graphyne-like Materialsmentioning

confidence: 99%

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Developments in Synthesis and Potential Electronic and Magnetic Applications of Pristine and Doped Graphynes

et al. 2021

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Doping and its consequences on the electronic features, optoelectronic features, and magnetism of graphynes (GYs) are reviewed in this work. First, synthetic strategies that consider numerous chemically and dimensionally different structures are discussed. Simultaneous or subsequent doping with heteroatoms, controlling dimensions, applying strain, and applying external electric fields can serve as effective ways to modulate the band structure of these new sp2/sp allotropes of carbon. The fundamental band gap is crucially dependent on morphology, with low dimensional GYs displaying a broader band gap than their bulk counterparts. Accurately chosen precursors and synthesis conditions ensure complete control of the morphological, electronic, and physicochemical properties of resulting GY sheets as well as the distribution of dopants deposited on GY surfaces. The uniform and quantitative inclusion of non-metallic (B, Cl, N, O, or P) and metallic (Fe, Co, or Ni) elements into graphyne derivatives were theoretically and experimentally studied, which improved their electronic and magnetic properties as row systems or in heterojunction. The effect of heteroatoms associated with metallic impurities on the magnetic properties of GYs was investigated. Finally, the flexibility of doped GYs’ electronic and magnetic features recommends them for new electronic and optoelectronic applications.

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Section: Electronic Propertiesmentioning

confidence: 99%

Section: Magnetism Of Pure and Doped Graphyne-like Materialsmentioning

confidence: 99%

Developments in Synthesis and Potential Electronic and Magnetic Applications of Pristine and Doped Graphynes

et al. 2021

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“…In order to search out the most stable metal atom (M) decorated 2MLBP structure, the formation energy ( E f ) of the decorated structure with the metal atom located at four different positions is calculated as follows: , Here, E P , E M , and E 2MLBP‑M are the total energy of the isolated P, metal, and metal decorated 2MLBP respectively. N P is the total number of P atoms in metal-doped 2MLBP.…”

Section: Resultsmentioning

confidence: 99%

“…The E f can reflect the stability of a structure. The positive value means an exothermic reaction, a more stable structure should have a lower E f . , On the basis of the research proved by Yang et al, four different doping positions for the metal atom have been considered, as shown in Figure . They are, respectively, as follows: (a) replacing one P atom on the surface; (b) replacing two P atoms on the surface; (c) in the middle of up and down layers of 2MLBP; (d) bonding to three dangling P atoms on the surface of 2MLBP.…”

Section: Resultsmentioning

confidence: 99%

A New Effective Approach to Prevent the Degradation of Black Phosphorus: The Scandium Transition Metal Doping

et al. 2018

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Density functional calculations are used to investigate the effective approach to prevent the degradation of black phosphorus (BP). For the few-layer BP, it is found that the Sc atom monodoped the 3 × 3 unit cell with a doping ratio of 1.4%, which can retain the semiconductor character with a moderate band gap (E gap ) of 0.84 eV. Obviously, the two layer BP(2MLBP) with one Sc atom binding to three P atoms on the upmost layer has the lowest formation energy (−4.57 eV), exploring its greatest stability. Moreover, the calculated binding energy of Sc above the three P atoms is the largest (4.24 eV) energy, which is larger than the experimental cohesive energy of bulk Sc (3.90 eV), indicating that the clustering of Sc atoms on the surface of BP can be avoided. Importantly, the Sc atom adsorbed 2MLBP structure (2MLBP-Sc) has a conduction band minimum (CBM) value of −4.18 eV, which is below the redox potential of O 2 /O 2 − (−4.11 eV). When the O 2 molecule is adsorbed on the 2MLBP-Sc, although the Sc−O and O−P bonds are formed based on the breaking of the O−O bond, forming the 2MLBP-Sc-2O structure, this contains the intact 2MLBP. Importantly, the 2MLBP-Sc-2O structure has a direct E gap of 0.32 eV with a CBM of −4.75 eV which is far below the redox potential of O 2 /O 2 −; therefore, its E gap is not located in the range of visible light, indicating that it is a good direct semiconductor and stable in the air. When the structure further interacts with the H 2 O molecule, the resulting 2MLBP-Sc-2O−H 2 O structure can maintain its integrity during the dynamics course. Our research can supply a new effective method to protect the BP under illumination and in oxygen and water environments.

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“…[40] Especially in the case of GDY,t he existing of abundanta cetylenic bonds can provide more doping sites for av ariety of heteroatoms,w hich makes the situation more complex. Until now,t heoretical calculation work has verified that various of heteroatoms can be selected for the doping on GDY including non-metal heteroatoms (hydrogen, [41] boron, [42] silicon, [43] nitrogen, [44] phosphine, [45] fluorine, [46] halogen atoms [47] ), metal atoms( aluminium, [48] germanium, [49] some transition metals, [50] noble metal [51] )a nd hybrid atoms (boron/nitrogen, [52] nitrogen/sulfur [53] ).…”

Section: Solid-phase Synthesismentioning

confidence: 99%

Research on the Preparation of Graphdiyne and Its Derivatives

Xie

Wang

et al. 2019

Chemistry A European J

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As a new 2D carbon material allotrope composed of sp and sp2 carbon atoms, graphdiyne (GDY) possesses a highly conjugated porous structure, easily tunable intrinsic bandgap, and various excellent properties. Such properties allowed researchers to develop methods to prepare GDY, so that it can be applied for energy storage and conversion, environmental protection, various electronic devices and so on. In this review, the authors systematically discuss the methods and strategies developed for preparing GDY and its derivatives, including the synthesis of GDY by using liquid‐, solid‐, and gas‐phase methods, the synthesis of heteroatom‐doped GDY, the preparation of GDY‐based composites, and the synthesis of GDY analogues. All these preparation methods can provide the way to obtain GDY for specific studies and applications.

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First-principles study of B or Al-doping effect on the structural, electronic structure and magnetic properties of γ -graphyne

Cited by 21 publications

References 43 publications

Developments in Synthesis and Potential Electronic and Magnetic Applications of Pristine and Doped Graphynes

Developments in Synthesis and Potential Electronic and Magnetic Applications of Pristine and Doped Graphynes

A New Effective Approach to Prevent the Degradation of Black Phosphorus: The Scandium Transition Metal Doping

Research on the Preparation of Graphdiyne and Its Derivatives

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