Charge transport inside of organic crystals and lithium-containing metal oxides
| Project/Area Number |
26800220
|
|---|
| Research Category |
Grant-in-Aid for Young Scientists (B)
|
| Allocation Type | Multi-year Fund |
|---|
| Research Field |
Biological physics/Chemical physics/Soft matter physics
|
|---|
| Research Institution | Tohoku University |
|---|
Principal Investigator |
Packwood Daniel 東北大学, 原子分子材料科学高等研究機構, 助教 (40640884)
|
|---|
| Project Period (FY) |
2014-04-01 – 2016-03-31
|
| Project Status |
Completed (Fiscal Year 2015)
|
| Budget Amount *help |
¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2015: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2014: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
|
|---|
| Keywords | Organic semiconductors / Metal oxides / Lithium ion batteries / Bayesian networks / Cheeger constant / Information reduction / Charge transport / Organic crystal / Organic semiconductor / Lithium ion battery / Stochastic model / Random walk |
|---|
| Outline of Final Research Achievements |
[Part 1] Electrons in organic crystals become less mobile with temperature (A) and are highly localized (B). A stochastic model showed that charge transport in organic crystals depends upon correlated intermolecular vibrations. The weakening of this correlation with temperature explains (A). The localization of correlated vibrations explains (B). [Part 2] We analysed MD simulations of C60 crystals using Bayesian statistics and discovered a new mechanism for electronic coupling between C60 molecules. Here, the HOMO of one C60 molecule is modulated by its vibrations and the vibrations of a neighboring C60 molecule. The HOMO then excites more vibrations within the molecules, which then modulates the LUMO energy of the neighboring molecule. [3] We analysed Li+ ion diffusion in LiCoO2 by studying random walks on a hexagonal lattice. We found that an entropy barrier to Li+ diffusion which arises from simultaneous, localized Li+ motion in different parts of the crystal lattice.
|
Report
(3 results)
Research Products
(3 results)
