Theoretical Study on Electronic, Magnetic and Optical Properties of Non-Metal Atoms Adsorbed onto Germanium Carbide

Zhang, Lin; Cui, Zhen

doi:10.3390/nano12101712

Cited by 23 publications

(7 citation statements)

References 57 publications

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“…The DFT-3 method describes weak dispersion forces between layers [29,30]. The truncation energy of the plane wave is set to 500 eV [31]. The Brillouin zone is described by 3 × 3 × 1 K-points centered on Γ point.…”

Section: Computation Methods and Modelsmentioning

confidence: 99%

Effects of Vacancy Defects and the Adsorption of Toxic Gas Molecules on Electronic, Magnetic, and Adsorptive Properties of g−ZnO: A First-Principles Study

et al. 2023

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Using first principles based on density functional theory (DFT), the CO, NH3, NO, and NO2 gas adsorbed on intrinsic Graphite-like ZnO (g−ZnO) and vacancy-deficient g−ZnO were systematically studied. For intrinsic g−ZnO, the adsorption energy of NH3, NO, and NO2 adsorption defective g−ZnO systems increased significantly due to the introduction of Zn vacancy (VZn). Especially, for NH3, NO, and NO2 adsorbed Zn-vacancy g−ZnO (VZn/g−ZnO) systems increased to 1.366 eV, 2.540 eV and 2.532 eV, respectively. In addition, with the introduction of vacancies, the adsorption height of the gases adsorbed on VZn/g−ZnO system is significantly reduced, especially the adsorption height of the NH3 adsorbed on VZn/g−ZnO system is reduced to 0.686 Å. It is worth mentioning that the introduction of O-vacancy (VO) significantly enhances the charge transfer between NO or NO2 and VO/g−ZnO. This suggest that the defective g−ZnO is more suitable for detecting NH3, NO and NO2 gas. It is interesting to note that the adsorption of NO and NO2 gases gives rise to magnetic moments of 1 μB and 0.858 μB for g−ZnO, and 1 μB and 1 μB for VO/g−ZnO. In addition, VZn induced 1.996 μB magnetic moments for intrinsic g−ZnO, and the CO, NH3, NO and NO2 change the magnetic of VZn/g−ZnO. The adsorption of NO2 causes the intrinsic g−ZnO to exhibit metallic properties, while the adsorption of NH3 gas molecules causes VZn/g−ZnO also to show metallic properties. The adsorption of NO and NO2 causes VZn/g−ZnO to display semi-metallic properties. These results facilitate the enrichment of defect detection means and the design of gas detection devices.

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Section: Computation Methods and Modelsmentioning

confidence: 99%

Effects of Vacancy Defects and the Adsorption of Toxic Gas Molecules on Electronic, Magnetic, and Adsorptive Properties of g−ZnO: A First-Principles Study

et al. 2023

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“…This carbide is a semiconductor with a wide bandgap, that has been employed for technological applications as biosensors, photocatalytic processes, field emission transistors, nanoelectronics, membrane technology, photothermal or photodynamic activities, medical implants, etc [6]. On the other hand, theoretical studies about germanium carbide (GeC) and tin carbide (SnC) suggest that their nanostructures could be materials for protective coatings [7], microelectronics [8][9][10] and energy [11][12][13] applications and spintronic devices [14,15]. Then, the PbC is a promising material for technological applications since its properties could be similar to those of SiC, GeC and SnC.…”

Section: Introductionmentioning

confidence: 99%

First-principles study of the effect of pressure on the physical properties of PbC

González

Antonio

Cervantes

et al. 2023

Mater. Res. Express

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Silicon carbide has been used as a cutting material and as a semiconductor in lighting and power electronics. Results from some studies, carried out on IV-IV group carbides like GeC and SnC, allow to identify potential technological applications of these carbides in extreme environments, opening the possibility to find new carbides for similar applications. For this work, the PbC was studied under hydrostatic pressure in the framework of the Density Functional Theory, obtaining relevant information on its structural, electronic, mechanical, vibrational, thermodynamical, and optical properties. The optimized lattice parameter and volume, and electronic bands structures type agree with the available theoretical data at zero GPa. The calculated enthalpy values show a phase transition, from the B3 structure (CsCl-type) to the B1 structure (rocksalt or NaCl-type), at 23.5 GPa. The PbC is energetically, mechanically, and dynamically stable for all the pressure values in the studied range; it is a metallic, anisotropic, and brittle material with paramagnetic ionic-covalent bonds and good hardness (the highest mechanical resistance was found above T=370 K). As the pressure increases, it was noted: (i) the increase of the electronic cloud around the C and Pb atoms, (ii) the DOS spread, (iii) the change to be a ductile material with a tendency to the metallic bonds and (iv) an increase of the hardness and the Young modulus, due to C 2p and Pb 6p-orbitals. Our results show that the PbC is a promising material for applications in the development of optical and optoelectronic devices, and to be used as a protective coating against the low frequencies in the UV and infrared and visible regions.

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“… Zhang et al (2014) report that B, N, or C doped g-ZnO exhibits strong chemisorption for CO. Wang et al ( Cui et al, 2019 ) conducted a mixed density functional study on the effects of rotation angle and biaxial strain on g-ZnO/TMDCs heterojunctions. In addition to doping and building heterojunctions, adsorption ( Zhang and Cui, 2022b ) is another efficient way to modify 2D materials. Cui et al ( Wang et al, 2018b ; Cui et al, 2020d ; Cui et al, 2021c ) demonstrated the possibility of reducing the work function of g-GaN adsorption and increasing the absorption of visible light via absorbing transition metals (TMs).…”

Section: Introductionmentioning

confidence: 99%

Electronic, Magnetic, and Optical Properties of Metal Adsorbed g-ZnO Systems

et al. 2022

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2D ZnO is one of the most attractive materials for potential applications in photocatalysis, gas and light detection, ultraviolet light-emitting diodes, resistive memory, and pressure-sensitive devices. The electronic structures, magnetic properties, and optical properties of M (Li, Na, Mg, Ca, or Ga) and TM (Cr, Co, Cu, Ag, or Au) adsorbed g-ZnO were investigated with density functional theory (DFT). It is found that the band structure, charge density difference, electron spin density, work function, and absorption spectrum of g-ZnO can be tuned by adsorbing M or TM atoms. More specifically, the specific charge transfer occurs between g-ZnO and adsorbed atom, indicating the formation of a covalent bond. The work functions of M adsorbed g-ZnO systems are obviously smaller than that of intrinsic g-ZnO, implying great potential in high-efficiency field emission devices. The Li, Na, Mg, Ca, Ga, Ag, or Au adsorbed g-ZnO systems, the Cr adsorbed g-ZnO system, and the Co or Cu adsorbed g-ZnO systems exhibit non-magnetic semiconductor proprieties, magnetic semiconductor proprieties, and magnetic metal proprieties, respectively. In addition, the magnetic moments of Cr, Co, or Cu adsorbed g-ZnO systems are 4 μB, 3 μB, or 1 μB, respectively, which are mainly derived from adsorbed atoms, suggesting potential applications in nano-scale spintronics devices. Compared with the TM absorbed g-ZnO systems, the M adsorbed g-ZnO systems have more obvious absorption peaks for visible light, particularly for Mg or Ca adsorbed g-ZnO systems. Their absorption peaks appear in the near-infrared region, suggesting great potential in solar photocatalysis. Our work contributes to the design and fabrication of high-efficiency field emission devices, nano-scale spintronics devices, and visible-light responsive photocatalytic materials.

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Theoretical Study on Electronic, Magnetic and Optical Properties of Non-Metal Atoms Adsorbed onto Germanium Carbide

Cited by 23 publications

References 57 publications

Effects of Vacancy Defects and the Adsorption of Toxic Gas Molecules on Electronic, Magnetic, and Adsorptive Properties of g−ZnO: A First-Principles Study

Effects of Vacancy Defects and the Adsorption of Toxic Gas Molecules on Electronic, Magnetic, and Adsorptive Properties of g−ZnO: A First-Principles Study

First-principles study of the effect of pressure on the physical properties of PbC

Electronic, Magnetic, and Optical Properties of Metal Adsorbed g-ZnO Systems

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