ZnN and ZnP as novel graphene-like materials with high Li-ion storage capacities

authored by

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.

Organisation(s)

Institut für Kontinuumsmechanik
PhoenixD: Simulation, Fabrikation und Anwendung optischer Systeme

External Organisation(s)

Guilan University
Universiteit Antwerpen (UAntwerpen)
Tongji University
Université Claude Bernard Lyon 1

Type

Artikel

Journal

Materials Today Energy

Volume

16

Publication date

21.02.2020

Publication status

Veröffentlicht

Peer reviewed

Yes

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

Electronic version(s)

https://doi.org/10.1016/j.mtener.2020.100392 (Access: Geschlossen)