Details
| Original language | English |
|---|---|
| Article number | 100392 |
| Journal | Materials Today Energy |
| Volume | 16 |
| Publication status | Published - 21 Feb 2020 |
Abstract
In this work, we employed first-principles density functional theory (DFT) calculations to investigate the dynamical and thermal stability of graphene-like ZnX (X = N, P, As) nanosheets. We moreover analyzed the electronic, mechanical and optical properties of these novel two-dimensional (2D) systems. Acquired phonon dispersion relations reveal the absence of imaginary frequencies and thus confirming the dynamical stability of predicted monolayers. According to ab-initio molecular dynamics results however only ZnN and ZnP exhibit the required thermally stability. The elastic modulus of ZnN, ZnP and ZnAs are estimated to be 31, 21 and 17 N/m, respectively, and the corresponding tensile strengths values are 6.0, 4.9 and 4.0 N/m, respectively. Electronic band structure analysis confirms the metallic electronic character for the predicted monolayers. Results for the optical characteristics also indicate a reflectivity of 100% at extremely low energy levels, which is desirable for photonic and optoelectronic applications. According to our results, graphene-like ZnN and ZnP nanosheets can yield high capacities of 675 and 556 mAh/g for Li-ion storage, respectively. Acquired results confirm the stability and acceptable strength of ZnN and ZnP nanosheets and highlight their attractive application prospects in optical and energy storage systems.
Keywords
- 2D materials, Electronic, Energy storage, Mechanical, Optical
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. 16, 100392, 21.02.2020.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - ZnN and ZnP as novel graphene-like materials with high Li-ion storage capacities
AU - Mortazavi, Bohayra
AU - Bafekry, Asadollah
AU - Shahrokhi, Masoud
AU - Rabczuk, Timon
AU - Zhuang, Xiaoying
N1 - Funding information: B. M. and X. Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany's Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453 ).
PY - 2020/2/21
Y1 - 2020/2/21
N2 - In this work, we employed first-principles density functional theory (DFT) calculations to investigate the dynamical and thermal stability of graphene-like ZnX (X = N, P, As) nanosheets. We moreover analyzed the electronic, mechanical and optical properties of these novel two-dimensional (2D) systems. Acquired phonon dispersion relations reveal the absence of imaginary frequencies and thus confirming the dynamical stability of predicted monolayers. According to ab-initio molecular dynamics results however only ZnN and ZnP exhibit the required thermally stability. The elastic modulus of ZnN, ZnP and ZnAs are estimated to be 31, 21 and 17 N/m, respectively, and the corresponding tensile strengths values are 6.0, 4.9 and 4.0 N/m, respectively. Electronic band structure analysis confirms the metallic electronic character for the predicted monolayers. Results for the optical characteristics also indicate a reflectivity of 100% at extremely low energy levels, which is desirable for photonic and optoelectronic applications. According to our results, graphene-like ZnN and ZnP nanosheets can yield high capacities of 675 and 556 mAh/g for Li-ion storage, respectively. Acquired results confirm the stability and acceptable strength of ZnN and ZnP nanosheets and highlight their attractive application prospects in optical and energy storage systems.
AB - In this work, we employed first-principles density functional theory (DFT) calculations to investigate the dynamical and thermal stability of graphene-like ZnX (X = N, P, As) nanosheets. We moreover analyzed the electronic, mechanical and optical properties of these novel two-dimensional (2D) systems. Acquired phonon dispersion relations reveal the absence of imaginary frequencies and thus confirming the dynamical stability of predicted monolayers. According to ab-initio molecular dynamics results however only ZnN and ZnP exhibit the required thermally stability. The elastic modulus of ZnN, ZnP and ZnAs are estimated to be 31, 21 and 17 N/m, respectively, and the corresponding tensile strengths values are 6.0, 4.9 and 4.0 N/m, respectively. Electronic band structure analysis confirms the metallic electronic character for the predicted monolayers. Results for the optical characteristics also indicate a reflectivity of 100% at extremely low energy levels, which is desirable for photonic and optoelectronic applications. According to our results, graphene-like ZnN and ZnP nanosheets can yield high capacities of 675 and 556 mAh/g for Li-ion storage, respectively. Acquired results confirm the stability and acceptable strength of ZnN and ZnP nanosheets and highlight their attractive application prospects in optical and energy storage systems.
KW - 2D materials
KW - Electronic
KW - Energy storage
KW - Mechanical
KW - Optical
UR - http://www.scopus.com/inward/record.url?scp=85079678141&partnerID=8YFLogxK
U2 - 10.1016/j.mtener.2020.100392
DO - 10.1016/j.mtener.2020.100392
M3 - Article
AN - SCOPUS:85079678141
VL - 16
JO - Materials Today Energy
JF - Materials Today Energy
M1 - 100392
ER -