GeN3 monolayer: A promising 2D high-efficiency photo- hydrolytic catalyst with High carrier mobility transport anisotropy

Li, Jiajia; Shen, Yanqing; Gao, Xu; Lv, Lingling; Ma, Yanyan; Wu, Siliang; Wang, Xinyu; Zhou, Zhongxiang

doi:10.1016/j.apcatb.2020.119368

Cited by 44 publications

(32 citation statements)

References 58 publications

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“…Unfortunately, there is currently no reliable theory to clearly assess the effect of anharmonicity on carrier scattering (difficulty of many-body interaction) . In addition, the electron–phonon coupling method developed in recent years to calculate the electron relaxation time is extremely time-consuming and beyond the current computational capacities for complex materials. , Therefore, the DP theory is still widely used to approximate the relaxation time of 2D materials. ,− Table lists the effective mass, elastic constant, DP constant, mobility, and relaxation time of monolayer Hf 2 Cl 4 and other similar structures. Therefore, the electrical conductivity of n- and p-type Hf 2 Cl 4 along the x - and y -axes at 300, 500, and 700 K is figured out, as shown in Figure c,d.…”

Section: Resultsmentioning

confidence: 99%

First-Principles Investigation on the Significant Anisotropic Thermoelectric Transport Performance of a Hf₂Cl₄ Monolayer

Yang

Sun

et al. 2021

J. Phys. Chem. C

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Recently, a series of novel thermoelectric (TE) materials have been rapidly screened out through high-throughput calculation; meanwhile, although this method improves the screening speed, it also reduces the accuracy of estimation. Therefore, further accurate analysis of the newly reported materials' electrical and thermal transport properties should be conducted to understand their microscopic transport mechanism. In this work, we investigate the TE transport properties of monolayer Hf 2 Cl 4 in which it has been figured out that there exists a high electronic fitness function (EFF) value for TE applications based on the first-principles approach by using density functional theory and the semiclassical Boltzmann transport equation. The TE parameters of monolayer Hf 2 Cl 4 , including thermal conductivity, Seebeck coefficient, electrical conductivity, and so on, are calculated to evaluate its figure of merit ZT at temperatures of 300, 500, and 700 K. It is found that these TE parameters are highly anisotropic between x-and y-directions, which is the critical factor for its excellent TE performance. The optimal figure of merit of 3.2 is achieved along the x-direction for hole doping at 700 K. Our study reveals that monolayer Hf 2 Cl 4 could be a suitable candidate for TE materials, and high-throughput calculation screening is effective for enhancing TE performance.

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Section: Resultsmentioning

confidence: 99%

First-Principles Investigation on the Significant Anisotropic Thermoelectric Transport Performance of a Hf₂Cl₄ Monolayer

Yang

Sun

et al. 2021

J. Phys. Chem. C

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“…[64] Photodetectors fabricated with SiAs nanosheet exhibit highly anisotropic photoresponsivity with a dichroic ratio of 5.3 at 514.5 nm and a response time of 1 s. The 2D SiP photodetector is also introduced with a much shorter response time of 30 μs and a medium dichroic ratio of 2.3 at 532 nm. [65] The anisotropy with other homologous compounds, including GeAs, [66] GeN, [67] GeAs2, [68] and SnAs [69] have also been reported.…”

Section: Pnictidesmentioning

confidence: 99%

Review of Anisotropic 2D Materials: Controlled Growth, Optical Anisotropy Modulation, and Photonic Applications

Liu

et al. 2021

Laser & Photonics Reviews

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Anisotropic 2D materials are promising building blocks for future photonic and optoelectronic devices due to their low structural symmetry and in-plane optical anisotropy. This review systematically summarizes the crystalline structure, growth dynamics, optical anisotropy and their modulation strategies, and the corresponding photonic applications for emerging anisotropic 2D materials. First, the physical properties and crystalline structures of typical anisotropic 2D materials are briefly introduced. After that, special attention is paid to the growth mechanism of low-symmetry lattices, where the competition between different growth modes determines the crystal morphologies. Then, the physical principles of anisotropic optical absorption, photoluminescence, Raman scattering, photodetection, and nonlinear response are discussed based on recent scientific advances. The discussion on the techniques to modify the intrinsic in-plane anisotropy, along with the possibility of introducing optical anisotropy to the isotropic materials, add a new degree of freedom to the control over their optical properties. The review of application prospects also helps bridge the gap between the scientific exploration of novel anisotropic materials and the development of polarization-sensitive photonic devices. The discussions in this review will push forward the scientific frontier in the crystalline growth and anisotropy control of anisotropic 2D materials.

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“…Rapid transport of the photogenerated electrons and holes to the active sites is crucial for catalysis. ,, Next, we calculate the room-temperature carrier mobility of SiCP 4 and SiCP 2 by using deformation potential theory. , In addition to the band-edge effective mass, the carrier mobilities are also controlled by the 2D elastic modulus and the band-edge deformation potential. The carrier effective mass can be obtained by quadratically fitting the energies near the CBM and VBM; moreover, the elastic modulus and the band-edge deformation potential with respect to the vacuum levels are obtained by fitting strain–energy curves (Figure S5).…”

mentioning

confidence: 99%

SiCP₄ Monolayer with a Direct Band Gap and High Carrier Mobility for Photocatalytic Water Splitting

Wang

Sun

Yang

2021

J. Phys. Chem. Lett.

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Photocatalytic water splitting is a promising method that uses sunlight to generate hydrogen from water to provide clean and renewable energy resources. Two-dimensional materials with abundant active sites are ideal candidates for achieving this goal; however, few of the known ones can meet the rigorous requirement of photocatalytic water splitting. By using first-principles swarm-intelligence search calculations, we have successfully identified two new semiconducting SiCP2 and SiCP4 monolayers. Their band-edge heights evidently straddle the redox potentials of water. For the more prominent SiCP4 monolayer, additional external biases of 0.32 V for water oxidation and 0.03 V for the hydrogen reduction half-reaction would be enough to drive its reaction sequences at pH 0, and it can spontaneously proceed to the water oxidation half-reaction in a neutral solution. Interestingly, the excellent optical absorbance ability (∼104 cm–1) and high carrier mobility (∼105 cm2 V–1 s–1) of SiCP2 and SiCP4 facilitate the utilization of sunlight and the fast transportation of photogenerated carriers. All of these properties make SiCP2 and SiCP4 monolayers promising candidates for applications in photocatalytic water splitting.

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GeN3 monolayer: A promising 2D high-efficiency photo- hydrolytic catalyst with High carrier mobility transport anisotropy

Cited by 44 publications

References 58 publications

First-Principles Investigation on the Significant Anisotropic Thermoelectric Transport Performance of a Hf₂Cl₄ Monolayer

First-Principles Investigation on the Significant Anisotropic Thermoelectric Transport Performance of a Hf₂Cl₄ Monolayer

Review of Anisotropic 2D Materials: Controlled Growth, Optical Anisotropy Modulation, and Photonic Applications

SiCP₄ Monolayer with a Direct Band Gap and High Carrier Mobility for Photocatalytic Water Splitting

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GeN3 monolayer: A promising 2D high-efficiency photo- hydrolytic catalyst with High carrier mobility transport anisotropy

Cited by 44 publications

References 58 publications

First-Principles Investigation on the Significant Anisotropic Thermoelectric Transport Performance of a Hf2Cl4 Monolayer

First-Principles Investigation on the Significant Anisotropic Thermoelectric Transport Performance of a Hf2Cl4 Monolayer

Review of Anisotropic 2D Materials: Controlled Growth, Optical Anisotropy Modulation, and Photonic Applications

SiCP4 Monolayer with a Direct Band Gap and High Carrier Mobility for Photocatalytic Water Splitting

Contact Info

Product

Resources

About

First-Principles Investigation on the Significant Anisotropic Thermoelectric Transport Performance of a Hf₂Cl₄ Monolayer

First-Principles Investigation on the Significant Anisotropic Thermoelectric Transport Performance of a Hf₂Cl₄ Monolayer

SiCP₄ Monolayer with a Direct Band Gap and High Carrier Mobility for Photocatalytic Water Splitting