ZnN and ZnP as novel graphene-like materials with high Li-ion storage capacities
- verfasst von
- Bohayra Mortazavi, Asadollah Bafekry, Masoud Shahrokhi, Timon Rabczuk, Xiaoying Zhuang
- 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.
- Organisationseinheit(en)
-
Institut für Kontinuumsmechanik
PhoenixD: Simulation, Fabrikation und Anwendung optischer Systeme
- Externe Organisation(en)
-
Guilan University
Universiteit Antwerpen (UAntwerpen)
Tongji University
Université Claude Bernard Lyon 1
- Typ
- Artikel
- Journal
- Materials Today Energy
- Band
- 16
- Publikationsdatum
- 21.02.2020
- Publikationsstatus
- Veröffentlicht
- Peer-reviewed
- Ja
- ASJC Scopus Sachgebiete
- Erneuerbare Energien, Nachhaltigkeit und Umwelt, Werkstoffwissenschaften (sonstige), Kernenergie und Kernkraftwerkstechnik, Feuerungstechnik, Energieanlagenbau und Kraftwerkstechnik
- Ziele für nachhaltige Entwicklung
- SDG 7 – Erschwingliche und saubere Energie
- Elektronische Version(en)
-
https://doi.org/10.1016/j.mtener.2020.100392 (Zugang:
Geschlossen)
