Back to Search
Start Over
Dopant levels in large nanocrystals using stochastic optimally tuned range-separated hybrid density functional theory
- Source :
- Physical Review B, vol 102, iss 3
- Publication Year :
- 2020
-
Abstract
- We apply a stochastic version of an optimally tuned range-separated hybrid functional to provide insight on the electronic properties of P- and B- doped Si nanocrystals of experimentally relevant sizes. We show that we can use the range-separation parameter for undoped systems to calculate accurate results for dopant activation energies. We apply this strategy for tuning functionals to study doped nanocrystals up to 2.5 nm in diameter at the hybrid functional level. In this confinement regime, the P- and B- dopants have large activation energies and have strongly localized states that lie deep within the energy gaps. Structural relaxation plays a greater role for B-substituted dopants and contributes to the increase in activation energy when the B dopant is near the nanocrystal surface.
- Subjects :
- Materials science
Fluids & Plasmas
FOS: Physical sciences
02 engineering and technology
Activation energy
Dopant Activation
01 natural sciences
Molecular physics
Condensed Matter::Materials Science
Engineering
Affordable and Clean Energy
Condensed Matter::Superconductivity
0103 physical sciences
Physics::Atomic and Molecular Clusters
010306 general physics
Range (particle radiation)
Condensed Matter - Materials Science
Dopant
Relaxation (NMR)
Materials Science (cond-mat.mtrl-sci)
021001 nanoscience & nanotechnology
cond-mat.mtrl-sci
Hybrid functional
Nanocrystal
Physical Sciences
Chemical Sciences
Density functional theory
0210 nano-technology
Subjects
Details
- Language :
- English
- Database :
- OpenAIRE
- Journal :
- Physical Review B, vol 102, iss 3
- Accession number :
- edsair.doi.dedup.....36df8c79a50a5e09d5e4a64125950278