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Research data supporting "Understanding localized states in the band tails of amorphous semiconductors exemplified by a-Si:H from the perspective of excess delocalized charges"


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Description

This dataset supports the nonschematic figures and subfigures in the corresponding paper. They include:

  1. Fig. 1(a) in the paper: The equivalent excess delocalized charge distributions in the middle layer of the a-Si:H 2.5-dimension (2.5D) model developed in the paper. FIG. 1(a).xls file provides these 2D charge distribution data which correspond to models produced using different window dimensions of a moving average algorithm.

  2. Fig. 1(b) in the paper: Fig. 1(b).xls file provides the probability density function (PDF) of charge distribution shared among the five cases in FIG. 1(a).

  3. Fig. 1(c): FIG. 1(c).xls file provides the dependences of the proportion on r (a relation defined in paper text) for the five cases in Fig. 1(a).

  4. Fig. 1(d): FIG. 1(d).xls file provides the calculated density of states (DOS) data using our model and their fitting to experimental DOS data obtained elsewhere (see Underpinning work statement.pdf).

  5. Fig. 1(e): FIG. 1(e).xls file provides the data for the PDF of local band edge distribution in our model.

  6. Fig. 1(f) - (h): FIG. 1(f)-(h).xls file contains the data for the local band edge distributions in the middle layer of the a-Si:H 2.5-dimension (2.5D) model developed in the paper.

  7. Fig. 3: FIG. 3.xls file contains the data of the PDF of excess delocalized charges under the five cases in Fig. 1(a) and provides the data that describe the constraint between the two model parameters (standard deviation and window dimension) in order to achieve a good fitting of calculation to experimental DOS data.

  8. Fig. 4: FIG. 4.xls file contains both the 2D and 1D electron probability density distribution of the model, which reflect the electron wave function envelope profile.

  9. Fig. 7(d): FIG. 7(d).xls file contains the data that describe the relation between the volume of a state and the energy of the state as well as the data of the labeled points.

  10. Fig. 8: FIG. 8.xls file provides the DOS data calculated in different trials to show the robustness of our modeling method to the initial data generating stochasticity.

There is also a "Underpinning work statement.pdf" which specifies the secondary data and algorithm used in this paper.

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Software / Usage instructions

These data can be used in ordinary data processing software such as OriginPro to reproduce the visualization in the corresponding paper.

Keywords

Amorphous semiconductor, Density of states distribution, Electron wave function, Electronic structure, Extended states and localized states, Material modeling, Robustness to stochasticity

Publisher

Sponsorship
EPSRC (EP/W009757/1)
Rank Prize Return to Research Grant; Cambridge Commonwealth, European and International Trust Scholarship
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