41 citations · 118 across the 25 of their papers we have counts for
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Essential properties of AlCl4-related graphite intercalation compounds of aluminum-ion-based battery cathodes
Wei-Bang Li, Ming-Hsiu Tsai, Shih-Yang Lin +2
Up to now, many guest atoms/molecules/ions have been successfully synthesized into graphite to form the various compounds. For example, alkali-atom graphite intercalation compounds…
Geometric and electronic properties on stage-1 FeCl3-graphite intercalation compounds
Li Wei-Bang, Lin Shih-Yang, Tsai Ming-Shuei +2
The calculated results of FeCl3 graphite intercalation compounds show the detailed features. The stage-1 FeCl3-graphite intercalation compounds present diversified electronic prope…
Essential electronic properties on stage-1 Li/Li+-graphite-intercalation compounds for different concentrations
Wei-Bang Li, Shih-Yang Lin, Ngoc Thanh Thuy Tran +2
We use first-principles calculation within the density functional theory (DFT) to explore the electronic properties on stage-1 Li- and Li+-graphite-intercalation compounds (GIC) fo…
Diverse fundamental properties in stage-n graphite alkali-intercalation compounds: anode materials of Li+-based batteries
Wei-bang Li, Ngoc Thanh Thuy Tran, Shih-yang Lin +1
The diversified essential properties of the stage-n graphite alkali-intercalation compounds are thoroughly explored by the first-principles calculations. According to their main fe…
Stacking-configuration-enriched essential properties in bilayer silicenes
Hsin-yi Liu, Shih-Yang Lin, Jhao-ying Wu
The geometric, electronic and magnetic properties of silicene-related systems present the diversified phenomena through the first-principles calculations. The critical factors, the…
Enrich properties of Li+-based battery anode: Li_4Ti_5O_12
Thi Dieu Hien Nguyen, Hai Duong Pham, Shih-Yang Lin +1
The 3D ternary Li_4Ti_5O_12, the Li+-based battery anode, presents the unusual lattice symmetry (a triclinic crystal), band structure, charge density, and density of states, under…
Fundamental properties of transition-metals-adsorbed graphene
Ngoc Thanh Thuy Tran, Duy Khanh Nguyen, Shih-Yang Lin +2
The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond lengt…
Essential properties of Li/Li graphite intercalation compounds
Shih-Yang Lin, Wei-Bang Li, Ngoc Thanh Thuy Tran +3
The essential properties of graphite-based 3D systems are thoroughly investigated by the first-principles method. Such materials cover a simple hexagonal graphite, a Bernal graphit…
Rich Essential Properties of Si-Doped Graphene
Duy Khanh Nguyen, Ngoc Thanh Thuy Tran, Godfrey Gumbs +1
A theoretical framework, which is under the first-principles calculations, is developed to fully explore the dramatic changes of essential properties due to the silicon-atom chemic…
Feature-rich electronic properties of aluminum-doped graphenes
Shih-Yang Lin, Yu-Tsung Lin, Ngoc Thanh Thuy Tran +2
The electronic properties of aluminum-doped graphenes enriched by multi-orbital hybridizations are investigated using first-principles calculations. The feature-rich electronic str…
-bonding-dominated energy gaps in graphene oxides
Ngoc Thanh Thuy Tran, Shih-Yang Lin, Olga E. Glukhova +1
Chemical bondings of graphene oxides with oxygen concentration from 1\% to 50\% are investigated using first-principle calculations. Energy gaps are mainly determined by the compet…
Configuration- and concentration-dependent electronic properties of hydrogenated graphene
Hao-Chun Huang, Shih-Yang Lin, Chung-Lin Wu +1
The electronic properties of hydrogenated graphenes are investigated with the first-principles calculations. Geometric structures, energy bands, charge distributions, and density o…
Chemical Bondings Induced Rich Electronic Properties of Oxygen Absorbed Few-layer Graphenes
Ngoc Thanh Thuy Tran, Shih-Yang Lin, Yu-Tsung Lin +1
Electronic properties of graphene oxides enriched by the strong chemical bondings are investigated using first-principle calculations. They are very sensitive to the changes in the…
Substrate-induced structures of bismuth adsorption on graphene: a first principle study
S. Y. Lin, S. L. Chang, H. H. Chen +3
The geometric and electronic properties of Bi-adsorbed monolayer graphene, enriched by the strong effect of substrate, are investigated by first-principles calculations. The six-la…
H-Si bonding-induced unusual electronic properties of silicene: a method to identify hydrogen concentration
Shih-Yang Lin, Shen-Lin Chang, Ngoc Thanh Thuy Tran +2
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distribut…
Feature-Rich Electronic Properties in Graphene Ripples
Shih-Yang Lin, Shen-Lin Chang, Feng-Lin Shyu +2
Graphene ripples possess peculiar essential properties owing to the strong chemical bonds, as an investigation using first principle calculations clearly revealed. Various charge d…