A DFT investigation: high-capacity hydrogen storage in metal-decorated doped germanene
Germanene is a two-dimensional nanomaterial that has been successfully synthesized and
has promising applications in sensing and energy storage. Recent research has focused on …
has promising applications in sensing and energy storage. Recent research has focused on …
Characteristics and performance of layered two-dimensional materials under do** engineering
In recent years, do** engineering, which is widely studied in theoretical and experimental
research, is an effective means to regulate the crystal structure and physical properties of …
research, is an effective means to regulate the crystal structure and physical properties of …
Theoretical characterization of germanene doped with main group elements
Herein, using density functional calculations, we studied the substitutional do** in
germanene with B, C, N, O, Al, Si, P, S, Ga, As, and Se. Nitrogen is the element that can be …
germanene with B, C, N, O, Al, Si, P, S, Ga, As, and Se. Nitrogen is the element that can be …
Mechanistic insights into CO 2 activation on pristine, vacancy-containing and doped goldene: a single-atom layer of gold
Goldene, a one-atom-thick gold sheet, is an emerging graphene-like flat 2-dimensional
material. In this study, the geometrical and electronic properties, as well as CO2 adsorption …
material. In this study, the geometrical and electronic properties, as well as CO2 adsorption …
Exploring the Potential of Hierarchical Zeolite-Templated Carbon Materials for High-Performance Li–O2 Batteries: Insights from Molecular Simulations
The commercialization of ultrahigh capacity lithium–oxygen (Li–O2) batteries is highly
dependent on the cathode architecture, and a better understanding of its role in species …
dependent on the cathode architecture, and a better understanding of its role in species …
Effect of shear deformation on the electronic and optical properties of stanane
J Zhao, G Liu, L Wei, G Jiao, Y Chen… - … and Theoretical Chemistry, 2023 - Elsevier
Two-dimensional stanene is limited in its application in nanoscale optoelectronic devices
due to its zero-bandgap. The effects of shear deformation on the structure, electricity and …
due to its zero-bandgap. The effects of shear deformation on the structure, electricity and …
Codoped germanene with 3p and 4p elements elements
Context The relentless need for new materials to be used in electronic devices has opened
new research directions in materials science. One of them involves using two-dimensional …
new research directions in materials science. One of them involves using two-dimensional …
Effect of Al do** on the electronic structure and optical properties of germanene
J He, G Liu, L Wei, X Li - Molecular Physics, 2022 - Taylor & Francis
The effects of different do** concentrations and hydrogenation on the electronic structure
and optical properties of Al-doped germanene were studied based on a density generalised …
and optical properties of Al-doped germanene were studied based on a density generalised …