Details
| Original language | English |
|---|---|
| Article number | 100164 |
| Journal | Materials Today Physics |
| Volume | 12 |
| Early online date | 17 Dec 2019 |
| Publication status | Published - Mar 2020 |
Abstract
The past decades have witnessed the great progress and successes in the research and applications of two-dimensional (2D) carbon materials such as graphene, graphdiyne, and so on. Similar to pure 2D carbon materials, 2D carbon nitride–like h-BN also possesses excellent electronic, mechanical, and optical properties. In this work, stimulated by the chemical tuition of atomic substitution, a new family of monolayer group V graphyne (C16N4, C16P4, and C16As4) with rhombic lattice is designed by replacing some C atoms with group V elements of N, P, or As in 2D graphyne. By using first-principles approach, we investigated their thermal stability, electronic/thermal transport properties, and thermoelectric performance and found that N(P,As)-graphyne monolayers are semiconductors with considerable direct bandgap values of 0.87 eV (0.59 eV, 0.71 eV), respectively. The ab initio molecular dynamics results demonstrate that N(P,As)-graphyne monolayers remain stable up to 1500 K. They all possess high carrier mobilities with the order of 105cm2V−1s−1 for electrons along the zigzag direction. Under the uniaxial tensile strains in the range of 0% to 10%, N(P,As)-graphyne monolayers keep direct-bandgap properties, and the effective mass of carriers can be efficiently tuned. Moreover, the calculated thermoelectric figure of merits at room temperature for the new monolayer group V graphyne are 0.62∼0.69 owing to the low lattice thermal conductivity, which are comparable with some conventional thermoelectric materials. Their excellent electronic transport and thermoelectric performance make N(P,As)-graphyne monolayers promising in high-speed (opto)electronic and thermoelectric devices, and the strain-engineering properties may lead to applications in flexible nanoelectronics.
Keywords
- DFT, Graphyne, Stabilities, Thermoelectrics, Transport properties
ASJC Scopus subject areas
- Materials Science(all)
- General Materials Science
- Energy(all)
- Energy (miscellaneous)
- Physics and Astronomy(all)
- Physics and Astronomy (miscellaneous)
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In: Materials Today Physics, Vol. 12, 100164, 03.2020.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - New group V graphyne
T2 - two-dimensional direct semiconductors with remarkable carrier mobilities, thermoelectric performance, and thermal stability
AU - Wu, Y.
AU - Ma, C.
AU - Chen, Y.
AU - Mortazavi, B.
AU - Lu, Z.
AU - Zhang, X.
AU - Xu, K.
AU - Zhang, H.
AU - Liu, W.
AU - Rabczuk, T.
AU - Zhu, H.
AU - Fang, Z.
AU - Zhang, R.
N1 - Funding Information: This work is supported by the National Natural Science Foundation of China , under Grants nos. 11374063 , 11674068 , and 11544008 , and Shanghai Municipal Natural Science Foundation , under Grant nos. 19ZR1402900 and 18ZR1402500 . B.M. particularly appreciates funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, project ID: 390833453). Appendix A
PY - 2020/3
Y1 - 2020/3
N2 - The past decades have witnessed the great progress and successes in the research and applications of two-dimensional (2D) carbon materials such as graphene, graphdiyne, and so on. Similar to pure 2D carbon materials, 2D carbon nitride–like h-BN also possesses excellent electronic, mechanical, and optical properties. In this work, stimulated by the chemical tuition of atomic substitution, a new family of monolayer group V graphyne (C16N4, C16P4, and C16As4) with rhombic lattice is designed by replacing some C atoms with group V elements of N, P, or As in 2D graphyne. By using first-principles approach, we investigated their thermal stability, electronic/thermal transport properties, and thermoelectric performance and found that N(P,As)-graphyne monolayers are semiconductors with considerable direct bandgap values of 0.87 eV (0.59 eV, 0.71 eV), respectively. The ab initio molecular dynamics results demonstrate that N(P,As)-graphyne monolayers remain stable up to 1500 K. They all possess high carrier mobilities with the order of 105cm2V−1s−1 for electrons along the zigzag direction. Under the uniaxial tensile strains in the range of 0% to 10%, N(P,As)-graphyne monolayers keep direct-bandgap properties, and the effective mass of carriers can be efficiently tuned. Moreover, the calculated thermoelectric figure of merits at room temperature for the new monolayer group V graphyne are 0.62∼0.69 owing to the low lattice thermal conductivity, which are comparable with some conventional thermoelectric materials. Their excellent electronic transport and thermoelectric performance make N(P,As)-graphyne monolayers promising in high-speed (opto)electronic and thermoelectric devices, and the strain-engineering properties may lead to applications in flexible nanoelectronics.
AB - The past decades have witnessed the great progress and successes in the research and applications of two-dimensional (2D) carbon materials such as graphene, graphdiyne, and so on. Similar to pure 2D carbon materials, 2D carbon nitride–like h-BN also possesses excellent electronic, mechanical, and optical properties. In this work, stimulated by the chemical tuition of atomic substitution, a new family of monolayer group V graphyne (C16N4, C16P4, and C16As4) with rhombic lattice is designed by replacing some C atoms with group V elements of N, P, or As in 2D graphyne. By using first-principles approach, we investigated their thermal stability, electronic/thermal transport properties, and thermoelectric performance and found that N(P,As)-graphyne monolayers are semiconductors with considerable direct bandgap values of 0.87 eV (0.59 eV, 0.71 eV), respectively. The ab initio molecular dynamics results demonstrate that N(P,As)-graphyne monolayers remain stable up to 1500 K. They all possess high carrier mobilities with the order of 105cm2V−1s−1 for electrons along the zigzag direction. Under the uniaxial tensile strains in the range of 0% to 10%, N(P,As)-graphyne monolayers keep direct-bandgap properties, and the effective mass of carriers can be efficiently tuned. Moreover, the calculated thermoelectric figure of merits at room temperature for the new monolayer group V graphyne are 0.62∼0.69 owing to the low lattice thermal conductivity, which are comparable with some conventional thermoelectric materials. Their excellent electronic transport and thermoelectric performance make N(P,As)-graphyne monolayers promising in high-speed (opto)electronic and thermoelectric devices, and the strain-engineering properties may lead to applications in flexible nanoelectronics.
KW - DFT
KW - Graphyne
KW - Stabilities
KW - Thermoelectrics
KW - Transport properties
UR - http://www.scopus.com/inward/record.url?scp=85077973077&partnerID=8YFLogxK
U2 - 10.1016/j.mtphys.2019.100164
DO - 10.1016/j.mtphys.2019.100164
M3 - Article
AN - SCOPUS:85077973077
VL - 12
JO - Materials Today Physics
JF - Materials Today Physics
M1 - 100164
ER -