Electron and Phonon in Neutron Scattering of Semiconductor Crystals

Gairola, Sumeet

doi:10.1007/s10773-013-1737-6

Cited by 2 publications

(2 citation statements)

References 24 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…They predicted, that bulk band gap of O-terminated diamond was 4.1 eV using GGA, while the value reaches 5.5 eV [65,66]. They proposed to apply scissor correction to GGA eigenvalues (rigid shift of unoccupied states) to achieve an agreement with both experiment and higher levels of theory in the case of diamond [67].…”

Section: Resultsmentioning

confidence: 99%

Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization

et al. 2019

View full text Add to dashboard Cite

With the increasing power of computation systems, theoretical calculations provide a means for quick determination of material properties, laying out a research plan, and lowering material development costs. One of the most common is Density Functional Theory (DFT), which allows us to simulate the structure of chemical molecules or crystals and their interaction. In developing a new generation of biosensors, understanding the nature of functional linkers, antibodies, and ligands become essential. In this study, we used DFT to model a bulk boron-doped diamond slab, modified by a functional linker and a surrogate proteins ligand. DTF calculations enable the prediction of electronic transport properties in an electrochemical sensor setup, composed of a boron-doped diamond electrode functionalized by 4-amino benzoic acids and a target surrogated protein-ligand for influenza. Electron conduction pathways and other signatures associated with the detection and measurement of the target analyte are revealed.

show abstract

Section: Resultsmentioning

confidence: 99%

Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization

et al. 2019

View full text Add to dashboard Cite

show abstract

“…The behaviors of phonon transport in nanoscale structure are often studied by analytical and numerical methods. Analytical methods mainly include Boltzmann transport equation (BTE), Green function, and lattice dynamics [20]. Numerical methods mainly include MC method and MD method.…”

Section: Introductionmentioning

confidence: 99%

Thermal Transport in Silicon-Germanium Superlattices at Low Temperatures

Wang

Cai

Tiezhu

2019

Journal of Nanomaterials

View full text Add to dashboard Cite

Interfacial thermal resistances between heterogeneous materials are still a challengeable subject since the mechanism to explain it quantitatively is not clear in spite of its importance. We propose a Monte Carlo (MC) model to study phonon interfacial elastic and inelastic scattering behaviors for superlattices composed of Si and Ge materials, which substantially reduces the amount of computations. In particular, below Debye temperatures, the molecular dynamics (MD) solution is not precise enough for semiconductors because of quantization errors. In this work, thermal conductivities and thermal rectifications of Si/Ge and Ge/Si superlattices with different periods are investigated separately at temperatures below 200 K.

show abstract

Electron and Phonon in Neutron Scattering of Semiconductor Crystals

Cited by 2 publications

References 24 publications

Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization

Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization

Thermal Transport in Silicon-Germanium Superlattices at Low Temperatures

Contact Info

Product

Resources

About