Abstract
The 3D ternary Li2GeO3 compound, which could serve as the electrolyte material in Li+-based batteries, exhibits an unusual lattice symmetry (orthorhombic crystal), band structure, charge density distribution and density of states. The essential properties are fully explored through the first-principles method. In the delicate calculations and analyses, the main features of atom-dominated electronic energy spectrum, space-charge distribution, and atom-/orbital-projected density of states are sufficient to identify the critical multi-orbital hybridizations of the chemical bonds: 2s-(2px, 2py, 2pz) and (4s, 4px, 4py, 4pz)-(2s, 2px, 2py, 2pz), respectively, for Li-O and Ge-O. This system possesses a large indirect gap of Eg=3.77 eV. There exist a lot of significant covalent bonds, with an obvious non-uniformity and anisotropy. In addition, spin-dependent magnetic configurations are completely absent. The theoretical framework could be developed to investigate the important features of anode and cathode materials related to lithium oxide compounds.
Highlights
Increasing demands for storage of electricity from solar and wind energy, mobile electronic devices, electric vehicles promote the development of cost-effective and reliable electrical energy storage (Tarascon and Armand, 2001; Cheng et al, 2008, 2011)
The various chemical bonds, which are generated by multi-orbital hybridizations, will directly reflect the distribution width of the spatial charge density
The top view of the nano-materials is observed by using Tunneling Electron Microscopy (TEM) (Feist et al, 2017), while the side view is usually tested by using Scanning Tunneling Microscopy (STM) (Carstens et al, 2016)
Summary
Increasing demands for storage of electricity from solar and wind energy, mobile electronic devices, electric vehicles promote the development of cost-effective and reliable electrical energy storage (Tarascon and Armand, 2001; Cheng et al, 2008, 2011). The previous numerical studies based on VASP simulations are sufficient in developing the theoretical framework for understanding the diversified material/physical/chemical phenomena This framework has been successfully used to conduct systematic investigations of one-dimensional (1D) graphene nanoribbons (Lin et al, 2015b), two-dimensional (2D) graphene/silicene with chemical modifications (Lin et al, 2015a; Tran et al, 2018) and the three-dimensional (3D) ternary Li4Ti5O12 compound (Nguyen et al, 2020). The diversified phenomena of the geometric, electronic and magnetic properties due to different dimensionalities, planar or buckled honeycomb lattices, layer numbers, stacking configurations, adatom chemisorptions, guest-atom substitutions and bulk properties of 3D materials can be fully understood This calculation might be very suitable for investigating the extraordinary properties in a lot of complex oxide compounds, e.g., Li2SiO3, Li2GeO3, Li4Ti5O12, LiFe/Co/NiO, in main-stream Li+-based batteries. The present work provides more perceptive insights into the understanding of the diversified chemical bonding, as well as the electronic properties of Li2GeO3 for the future promising electrolytes of LIBs
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