Details
| Original language | English |
|---|---|
| Article number | 100839 |
| Journal | Materials Today Energy |
| Volume | 22 |
| Early online date | 27 Aug 2021 |
| Publication status | Published - Dec 2021 |
Abstract
Experimental realization of single-layer MoSi2N4 is among the latest groundbreaking advances in the field of two-dimensional (2D) materials. Inspired by this accomplishment, herein we conduct first-principles calculations to explore the stability of MC2N4 (M = Cr, Mo, W, V, Nb, Ta, Ti, Zr, Hf) monolayers. Acquired results confirm the desirable thermal, dynamical, and mechanical stability of MC2N4 (M = Cr, Mo, W, V) nanosheets. Interestingly, CrC2N4, MoC2N4, and WC2N4 monolayers are found to be semiconductors with band gaps of 2.32, 2.76, and 2.86 eV, respectively, using the HSE06 functional, whereas VC2N4 lattice shows a metallic nature. The direct gap semiconducting nature of the CrC2N4 monolayer results in excellent absorption of visible light. The elastic modulus and tensile strength of the CrC2N4 nanosheet are predicted to be remarkably high, 676 and 54.8 GPa, respectively. On the basis of iterative solutions of the Boltzmann transport equation, the room temperature lattice thermal conductivity of the CrC2N4 monolayer is predicted to be 350 W/mK, among the highest in 2D semiconductors. CrC2N4 and WC2N4 lattices are also found to exhibit outstandingly high piezoelectric coefficients. This study introduces the CrC2N4 nanosheet as a novel 2D semiconductor with outstandingly high mechanical strength, thermal conductivity, carrier mobility, and piezoelectric coefficient.
Keywords
- 2D materials, Mechanical, Piezoelectric, Semiconductor, Thermal conductivity
ASJC Scopus subject areas
- Energy(all)
- Renewable Energy, Sustainability and the Environment
- Materials Science(all)
- Materials Science (miscellaneous)
- Energy(all)
- Nuclear Energy and Engineering
- Energy(all)
- Fuel Technology
- Energy(all)
- Energy Engineering and Power Technology
Sustainable Development Goals
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In: Materials Today Energy, Vol. 22, 100839, 12.2021.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Outstandingly high thermal conductivity, elastic modulus, carrier mobility and piezoelectricity in two-dimensional semiconducting CrC2N4
T2 - a first-principles study
AU - Mortazavi, Bohayra
AU - Shojaei, Fazel
AU - Javvaji, Brahmanandam
AU - Rabczuk, Timon
AU - Zhuang, Xiaoying
N1 - Funding Information: B.M. and X.Z. appreciate the funding by the Deutsche Forschungsgemeinschaft under Germany’s Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453 ). F.S. thanks the Persian Gulf University Research Council for support of this study. B.J. and X.Z. gratefully acknowledge the sponsorship from the ERC Starting Grant COTOFLEXI (No. 802205 ). The authors also acknowledge the support of the cluster system team at the Leibniz Universität of Hannover . B. M and T. R. are greatly thankful to the VEGAS cluster at the Bauhaus University of Weimar for providing the computational resources.
PY - 2021/12
Y1 - 2021/12
N2 - Experimental realization of single-layer MoSi2N4 is among the latest groundbreaking advances in the field of two-dimensional (2D) materials. Inspired by this accomplishment, herein we conduct first-principles calculations to explore the stability of MC2N4 (M = Cr, Mo, W, V, Nb, Ta, Ti, Zr, Hf) monolayers. Acquired results confirm the desirable thermal, dynamical, and mechanical stability of MC2N4 (M = Cr, Mo, W, V) nanosheets. Interestingly, CrC2N4, MoC2N4, and WC2N4 monolayers are found to be semiconductors with band gaps of 2.32, 2.76, and 2.86 eV, respectively, using the HSE06 functional, whereas VC2N4 lattice shows a metallic nature. The direct gap semiconducting nature of the CrC2N4 monolayer results in excellent absorption of visible light. The elastic modulus and tensile strength of the CrC2N4 nanosheet are predicted to be remarkably high, 676 and 54.8 GPa, respectively. On the basis of iterative solutions of the Boltzmann transport equation, the room temperature lattice thermal conductivity of the CrC2N4 monolayer is predicted to be 350 W/mK, among the highest in 2D semiconductors. CrC2N4 and WC2N4 lattices are also found to exhibit outstandingly high piezoelectric coefficients. This study introduces the CrC2N4 nanosheet as a novel 2D semiconductor with outstandingly high mechanical strength, thermal conductivity, carrier mobility, and piezoelectric coefficient.
AB - Experimental realization of single-layer MoSi2N4 is among the latest groundbreaking advances in the field of two-dimensional (2D) materials. Inspired by this accomplishment, herein we conduct first-principles calculations to explore the stability of MC2N4 (M = Cr, Mo, W, V, Nb, Ta, Ti, Zr, Hf) monolayers. Acquired results confirm the desirable thermal, dynamical, and mechanical stability of MC2N4 (M = Cr, Mo, W, V) nanosheets. Interestingly, CrC2N4, MoC2N4, and WC2N4 monolayers are found to be semiconductors with band gaps of 2.32, 2.76, and 2.86 eV, respectively, using the HSE06 functional, whereas VC2N4 lattice shows a metallic nature. The direct gap semiconducting nature of the CrC2N4 monolayer results in excellent absorption of visible light. The elastic modulus and tensile strength of the CrC2N4 nanosheet are predicted to be remarkably high, 676 and 54.8 GPa, respectively. On the basis of iterative solutions of the Boltzmann transport equation, the room temperature lattice thermal conductivity of the CrC2N4 monolayer is predicted to be 350 W/mK, among the highest in 2D semiconductors. CrC2N4 and WC2N4 lattices are also found to exhibit outstandingly high piezoelectric coefficients. This study introduces the CrC2N4 nanosheet as a novel 2D semiconductor with outstandingly high mechanical strength, thermal conductivity, carrier mobility, and piezoelectric coefficient.
KW - 2D materials
KW - Mechanical
KW - Piezoelectric
KW - Semiconductor
KW - Thermal conductivity
UR - http://www.scopus.com/inward/record.url?scp=85119878026&partnerID=8YFLogxK
U2 - 10.48550/arXiv.2108.12808
DO - 10.48550/arXiv.2108.12808
M3 - Article
AN - SCOPUS:85119878026
VL - 22
JO - Materials Today Energy
JF - Materials Today Energy
M1 - 100839
ER -