Materials Today Energy
ZnN and ZnP as novel graphene-like materials with high Li-ion storage capacities
Introduction
Two-dimensional (2D) materials are currently considered as the most attractive and vibrant class of materials, in which new members are being continuously introduced, either by theoretical prediction or via experimental realization. The astonishing attraction of this group of nanomaterials stems from their exceptional ability to exhibit diverse and contrasting properties, with unique application prospects for a wide range of advanced devices and technologies. Graphene [[1], [2], [3]], is known as the most prominent member of 2D materials family, with extraordinary mechanical stiffness [4], superior thermal conductivity [5] and surprising optical and electronic features [3,[6], [7], [8]] and thus graphene is referred in the media as the wonder material. Graphene exceptional physics, has already resulted in its utilization in some critical technologies, such as; nanoelectronics, optoelectronics and aerospace industry. Graphene with the hexagonal arrangements of atoms in the unit-cell is also known as the representative member of 2D materials with highly symmetrical and isotropic lattices. This group of symmetrical nanomaterials with hexagonal unit-cells also includes other attractive and well-known compositions, like; hexagonal boron-nitride (h-BN) [9,10], silicene [11,12], germanene [13], indium selenide [14], 2D metal organic frameworks [15] and 2H and 1T phases of transition metal dichalcogenides [16,17]. Nevertheless, 2D materials family shows remarkable diversity, and large number of structures with anisotropic lattices have been experimentally fabricated, such as; borophene [18,19], phosphorene [[20], [21], [22]], antimonene [23] and 1T’ phases of transition metal dichalcogenides [24,25]. Among the various classes of 2D materials, it is conspicuous that the majority of researches have been so-far devoted to fabricate and explore the properties of isotropic lattices with graphene-like structures.
Recent experimental advances with respect to the synthesis of a wide range of graphene-like 2D materials have undoubtedly brightened the prospect for the design and fabrication of other novel symmetrical nanosheets, especially via the chemical vapor deposition technique. Taking this fact into consideration, the basic question is that if other graphene-like binary compositions can stay physically and chemically stable under the usual working conditions or not? In addition, it is highly essential that a general vision concerning the intrinsic properties, such as the electronic, mechanical, optical and thermal properties of these novel 2D systems be provided. To address these challenges, theoretical studies can play unique role to estimate the stability and intrinsic properties as well [[26], [27], [28], [29], [30], [31], [32], [33], [34], [35]]. In this work, we predicted three graphene-like lattices ZnX (X = N, P and As). We then conducted first-principles density functional theory simulations to assess the thermal and dynamical stability, mechanical properties and electronic/optical properties of these novel nanomembranes. Worthy to remind that the application prospects of 2D materials in energy storage/conversion systems, are presently among the most attractive areas of the research on this class of materials. In particular, the efficiency of 2D materials in the design of advanced rechargeable metal-ion batteries has been extensively explored during the last decade. Such a tremendous interest, originates from the large surface to volume ratio, outstanding mechanical flexibility, remarkably high electron mobility and chemical and thermal stabilities of 2D materials. Therefore, in this study we particularly evaluate the suitability of ZnX (X = N, P and As) nanomembranes as anode materials for rechargeable Li-ion batteries.
Section snippets
Computational methods
Structural optimizations, evaluation of thermal and dynamical stabilities, electronic structure and optical calculations in this work were performed via density functional theory (DFT) calculations within generalized gradient approximation (GGA) and Perdew−Burke−Ernzerhof (PBE) [36] method. We employed Vienna Ab-initio Simulation Package (VASP) [[37], [38], [39]] for the majority of our calculations, expect for the optical calculations in which we used Wien2k [40] code. For the simulation of
Results and discussions
ZnX (X = N, P, As) nanosheets, in a unit-cell consist of single Zn and X atoms in the same plane with Zn and X form a honeycomb. The atomic structure of energy minimized ZnX (X = N, P, As) monolayers with the graphene-like and the fully planar atomic lattice is shown in Fig. 1a. The hexagonal lattice constant of ZnN, ZnP and ZnAs monolayers, are measured to be 3.30, 3.98 and 4.16 Å, respectively, in which the Zn-X bond length are found to be 1.89, 2.30 and 2.59 Å, respectively. The difference
Summary
In this work we introduced three novel graphene-like and symmetrical nanosheets with chemical formulas of ZnN, ZnP and ZnAs. Predicted nanomembranes were found to be dynamically stable, nonetheless, only ZnN and ZnP nanomembranes were found to show the required thermal stability. The electronic band structure results with and without spin-orbit coupling reveal the metallic electronic character for these monolayers. The dielectric tensor was derived within the random phase approximation by
CRediT authorship contribution statement
Bohayra Mortazavi: Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Resources, Software, Validation, Writing - review & editing. Asadollah Bafekry: Formal analysis, Software, Validation, Visualization, Writing - original draft. Masoud Shahrokhi: Formal analysis, Software, Validation, Visualization, Writing - original draft. Timon Rabczuk: Supervision. Xiaoying Zhuang: Supervision, Funding acquisition.
Declaration of Competing Interest
The authors declare no competing interests.
Acknowledgment
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).
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