Vacancy induced magnetism in N-doped 4H–SiC by first-principle calculations

Lin, Long; Tie-zheng, Liu; Zhang, Zhihua; Tao, Hualong; He, Ming; Song, Bo; Zhang, Zhanying

doi:10.1016/j.solidstatesciences.2015.09.012

Cited by 12 publications

(11 citation statements)

References 26 publications

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“…Similar result is also discovered on the P‐doped (2 × 1) reconstructed surfaces. Besides, it is found that the formation energy of N‐doped 3C‐SiC(0001)‐(2 × 1) reconstructed surfaces are lower than those of the P‐doped structure, indicating that N atom owns stronger energetic preference to replace the C atom, consistent with the reported results 28 . For the 3CSiC(0001)‐(2 × 1) surface, the most stable doping configuration is at Site 1 with a substitutional N atom, in good agreement with experimental results 32 .…”

Section: Resultssupporting

confidence: 88%

“…For the realization of n‐type doping, the doping source of N 2 or NH 3 provide nitrogen (N) element, or PH 3 as the source to supply phosphorus (P) element. Then these impurities replace C atoms in SiC to generate donor state 28 . Herein, two doping elements, that is, N and P, are considered to reveal the impact of different impurity types on the electronic properties of n‐type doped 3C‐SiC(0001) reconstructed surfaces.…”

Section: Resultsmentioning

confidence: 99%

“…Then these impurities replace C atoms in SiC to generate donor state. 28 Herein, two doping elements, that is, N and P, are considered to reveal the impact of different impurity types on the electronic properties of n-type doped 3C-SiC(0001) reconstructed surfaces. In Figure 1A,C, three possible doping sites labeled as Site 1, Site 2, and Site 3 are considered.…”

Section: N-type Dopingmentioning

confidence: 99%

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Exploring n‐type SiC film with ultralow work function Cs coating surface for solar cell anode

2021

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In this study, the Cs adsorption behavior on n-type 3C-SiC (0001)-(2 × 1) and-(3 × 2) reconstructed surfaces are investigated via first-principles calculations. The potentiality of 3C-SiC as the anode material of solar cell based on photonenhanced thermionic emission (PETE) is discussed. Various doping configurations are considered for the determination of an optimum n-type doping structure. Cs-covered (3 × 2) surface exhibits stronger stability compared with (2 × 1) surface. The charge transfer caused by Cs adsorption produces a [Cs +-SiC] dipole moment directing from Cs adatom to reconstructed surface, resulting in an effective declination of work function. Specifically, 0.5 ML Cs coverage surface provides an ultralow work function with 0.9 eV, demonstrating its potential application in PETE devices. Combining with a photoemission model, the maximum conversion efficiency can attain 30% utilizing SiC as an anode. Moreover, the Mulliken charge analysis provides the details of surface charge transfer and implies the inner mechanism of work function alteration. This study provides guiding significance for the synthesis of SiC material with low work function and an effective theoretical method for the design of highperformance anode materials in application of PETE devices. The adsorption mechanism of Cs on n-type doped 3C-SiC(0001)-(2 × 1) and-(3 × 2) reconstructed surfaces and its application as the anode material of solar cell are systematically investigated. For one Cs adatom adsorption, Cs-covered (3 × 2) surfaces present stronger stability compared with (2 × 1) surfaces. Csdecorated (3 × 2) surface with 0.5 ML coverage exhibits an ultralow work function as low as 0.9 eV. Based on the photoemission model, the maximum conversion efficiency of PETE devices with SiC anode can reach 30%. Highlights • Cs-decorated SiC surfaces with ultralow work function are suitable as PETE anode materials. • Cs adsorption mechanism on 3C-SiC(0001)-(2 × 1) and-(3 × 2) surfaces are explored. • The optimum n-type doped (2 × 1) and (3 × 2) surfaces are, respectively, determined.

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Section: Resultssupporting

confidence: 88%

Section: Resultsmentioning

confidence: 99%

Section: N-type Dopingmentioning

confidence: 99%

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Exploring n‐type SiC film with ultralow work function Cs coating surface for solar cell anode

2021

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“…Experimental investigations and theoretical calculations have proved the same fact that the magnetic coupling of SiC mainly comes from the p-orbital on unbound C atoms. 9,65–67 Among them, Lin et al studied the electronic structure and magnetism of 4H-SiC containing the defect V Si and doping N atom through first-principles calculations. 66 They found that FM coupling and AFM coupling compete with each other in different charge states, and FM coupling between the local magnetic orbitals of two C atoms is caused by the spin density of their polarized 2p-orbitals.…”

Section: Resultsmentioning

confidence: 99%

“…9,65–67 Among them, Lin et al studied the electronic structure and magnetism of 4H-SiC containing the defect V Si and doping N atom through first-principles calculations. 66 They found that FM coupling and AFM coupling compete with each other in different charge states, and FM coupling between the local magnetic orbitals of two C atoms is caused by the spin density of their polarized 2p-orbitals. Similarity, to find and further quantitatively describe the origin of magnetic coupling in different defect centers of SiC clusters, we consider a decomposition of spin population to attain the magnetic moments on each orbital of the C-radicals distributed around the Si vacancy (Table 2).…”

Section: Resultsmentioning

confidence: 99%