Two-Dimensional Tetrahex-GeC<sub>2</sub>: A Material with Tunable Electronic and Optical Properties Combined with Ultrahigh Carrier Mobility

Zhang, Wei; Chai, Changchun; Fan, Qingyang; Sun, Minglei; Song, Yanxing; Yang, Yintang; Schwingenschlögl, Udo

doi:10.1021/acsami.0c23017

Cited by 20 publications

(20 citation statements)

References 55 publications

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“…The lattice is orthorhombic with the space group Cmma (no. 67), which is consistent with the results of Zhang et al The in-plane lattice parameters of the ML tetrahex-GeC 2 are a = 5.89 Å and b = 7.29 Å. Specifically, Ge and C atoms form rhombuses and hexagons, respectively.…”

Section: Methods For Optimizing Structures and Computing Electronic P...supporting

confidence: 90%

“…The lattice is orthorhombic with the space group Cmma (no. 67), which is consistent with the results of Zhang et al 60 The in-plane lattice parameters of the ML tetrahex-GeC The computed band structures of the ML and BL tetrahex-GeC 2 at MGGA-TB09 level of theory are plotted in Figure 1c, and 1f, respectively. Both tetrahex-GeC 2 sheets are direct-gap semiconductors with band gaps of 0.89 and 0.32 eV, respectively.…”

supporting

confidence: 88%

“…A vacuum layer with a thickness of 20 Å was used in the conventional cell so that interactions between the periodic structures were negligible. For the BL tetrahex-GeC 2 , only the AA-stacking was is considered in this study since the AA-stacking is the most stable, . The PBE-D3 method was added to optimize BL tetrahex-GeC 2 .…”

Section: Methods For Optimizing Structures and Computing Electronic P...mentioning

confidence: 99%

“…6,22,55,59 T h i s c o n t e n t i s Recently, Zhang et al predicted that 2D monolayer (ML) and bilayer (BL) tetrahex-GeC 2 would exhibit high-anisotropic mobility and thermodynamic stability. 60 The ML tetrahex-GeC 2 has been suggested to possess a direct band gap of 0.89 eV, which is 0.26 eV less than the band gap of bulk silicon, and an electron mobility of 9.5 × 10 4 cm 2 /V/s. However, the band gap of ML tetrahex-GeC 2 monotonically decreases to zero when stretched biaxially.…”

mentioning

confidence: 99%

“…For the BL tetrahex-GeC 2 , only the AA-stacking was is considered in this study since the AA-stacking is the most stable,. 60 The PBE-D3 method was added to optimize BL tetrahex-GeC 2 . 72 To obtain a more accurate electronic structure, we used the meta-GGA (MGGA) exchange-correlation in the Tran-Blaha MGGA-TB09 func- tional and the HSE06 functional form, 73 respectively.…”

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confidence: 99%

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Two-Dimensional GeC₂ with Tunable Electronic and Carrier Transport Properties and a High Current ON/OFF Ratio

et al. 2021

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In this study, we present that 2D tetrahex-GeC2 materials possess novel electronic and carrier transport properties based on density functional theory computations combined with the nonequilibrium Green’s function method. We show that under the 4% (−4%) in-plane expansion (compression) along the a-direction (b-direction) of the tetrahex-GeC2 monolayer, the bandgap can be enlarged to a desirable 1.26 eV (1.32 eV), close to that of silicon. The carrier transport properties of both the sub-10 nm tetrahex-GeC2 monolayer and the bilayer show strong anisotropy within the bias from −1 to 1 V. The current ON (a-direction)/OFF (b-direction) ratio amounts to 105 for the tetrahex-GeC2 monolayer. A striking negative differential conductance arises with the maximum I peak/I valley on the order of 104 under the 4% uniaxial expansion along the b-direction of the tetrahex-GeC2 monolayer. Overall, the 2D tetrahex-GeC2 monolayer and bilayer possess highly tunable electronic and carrier transport properties under uniaxial strain, which can be exploited for potential applications in nanoelectronics.

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Section: Methods For Optimizing Structures and Computing Electronic P...supporting

confidence: 90%

supporting

confidence: 88%

Section: Methods For Optimizing Structures and Computing Electronic P...mentioning

confidence: 99%

mentioning

confidence: 99%

mentioning

confidence: 99%

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Two-Dimensional GeC₂ with Tunable Electronic and Carrier Transport Properties and a High Current ON/OFF Ratio

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Structural, Electronic, and Optical Properties of Hexagonal XC₆ (X=N, P, As, and Sb) Monolayers

et al. 2021

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Based on first‐principles calculations, a novel family of two‐dimensional (2D) IV–V compounds, XC6 (X=N, P, As and Sb), is proposed. These compounds exhibit excellent stability, as determined from the cohesive energies, phonon dispersion analysis, ab initio molecular dynamics (AIMD) simulations, and mechanical properties. In this type of structure, the carbon atom is sp2 hybridized, whereas the X (N, P, As and Sb) atom is nonplanar sp3 hybridized with one 2pz orbital filled with lone pair electrons. NC6, PC6, AsC6 and SbC6 monolayers are intrinsic indirect semiconductors with wide bandgaps of 2.02, 2.36, 2.77, and 2.85 eV (based on HSE06 calculations), respectively. After applying mechanical strain, PC6, AsC6 and SbC6 monolayers can be transformed from indirect to direct semiconductors. The appropriate bandgaps and well‐located band edge positions make XC6 monolayers potential materials for photocatalytic water splitting. XC6 family members also have high absorption coefficients (∼105 cm−1) in the ultraviolet region and higher electron mobilities (∼103 cm2 V−1 s−1) than many known 2D semiconductors.

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First‐Principles Electronic Structure Calculations on Modified Graphene Sheets for Solar Cell Applications: A Review

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et al. 2023

ChemistrySelect

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As industrial development and over‐consumption of fossil fuel resources lead to an increasing demand for renewable and sustainable energy sources, making solar energy an ideal source of energy. Graphene has attracted much attention in the field of solar cells due to its unique electronic, optical, thermal, and mechanical properties, as well as its high specific surface area, high carrier mobility, and high Young's modulus. In this comprehensive review article, we summarize the theoretical advances of graphene and its derivatives, such as graphene oxide, reduced graphene oxide, graphene quantum dots, hybridized graphene, and graphene doped with heteroatoms, in the field of solar cells. The observed enhancement of solar cell performance due to the incorporation of graphene and its derivatives is explained in detail by first‐principles. The purpose of this paper is to analyze the fundamental mechanisms of the interactions between graphene and its derivatives solar cells through first‐principles to provide theoretical support for their continued development in the field of solar cells, while paving the way for the creation of new strategies to improve solar cell performance and advance the development of sustainable energy technologies.

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Two-Dimensional Tetrahex-GeC₂: A Material with Tunable Electronic and Optical Properties Combined with Ultrahigh Carrier Mobility

Cited by 20 publications

References 55 publications

Two-Dimensional GeC₂ with Tunable Electronic and Carrier Transport Properties and a High Current ON/OFF Ratio

Two-Dimensional GeC₂ with Tunable Electronic and Carrier Transport Properties and a High Current ON/OFF Ratio

Structural, Electronic, and Optical Properties of Hexagonal XC₆ (X=N, P, As, and Sb) Monolayers

First‐Principles Electronic Structure Calculations on Modified Graphene Sheets for Solar Cell Applications: A Review

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Two-Dimensional Tetrahex-GeC2: A Material with Tunable Electronic and Optical Properties Combined with Ultrahigh Carrier Mobility

Cited by 20 publications

References 55 publications

Two-Dimensional GeC2 with Tunable Electronic and Carrier Transport Properties and a High Current ON/OFF Ratio

Two-Dimensional GeC2 with Tunable Electronic and Carrier Transport Properties and a High Current ON/OFF Ratio

Structural, Electronic, and Optical Properties of Hexagonal XC6 (X=N, P, As, and Sb) Monolayers

First‐Principles Electronic Structure Calculations on Modified Graphene Sheets for Solar Cell Applications: A Review

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Two-Dimensional Tetrahex-GeC₂: A Material with Tunable Electronic and Optical Properties Combined with Ultrahigh Carrier Mobility

Two-Dimensional GeC₂ with Tunable Electronic and Carrier Transport Properties and a High Current ON/OFF Ratio

Two-Dimensional GeC₂ with Tunable Electronic and Carrier Transport Properties and a High Current ON/OFF Ratio

Structural, Electronic, and Optical Properties of Hexagonal XC₆ (X=N, P, As, and Sb) Monolayers