[MatSQ Tip] Module Utilization Tip: Density of States of Silicene - Materials Square
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[MatSQ Tip] Module Utilization Tip: Density of States of Silicene

2020-11-02 17:29:11

The 2D material has been widely studied over two decades because it has many useful properties can widely be applied for the various fields, such as catalysts, sensors, optical devices, nanoelectronics, supercapacitor, semiconductor, and so on. [1]

Silicene, one of the 2D material, which consisted of the silicon atoms, arranged in a buckled honeycomb structure. Silicene has been widely studied since discovered in the early 2010s due to the high compatibility of silicone-based techniques and the many useful properties. Silicene can be applied for the gas detecting and gas-saving fields of electronic devices because of the ultra-thin thickness in nanoscale and large side dimensions. [2]

Silicene can be synthesized through epitaxial growth on the Ag (111) surface. However, silicene is difficult to synthesize and hard to determine its properties experimentally due to its structural instability. In this case, the simulation can be a good alternative. Using atomic-scale simulation, you can obtain the electronic structure properties of the silicene at the atomic scale.

 

The density of states (DOS), one of the most basic electronic structure data, can be useful because it relatively easy to obtain but provides a lot of information.

We have been learned about how to obtain good DOS data in previous MatSQ Weekly Tips.

#6 Easy to Get, but Contains a Lot of Information, Density of States(1)
#7 Easy to Get, but Contains a Lot of Information, Density of States(2)
#8 Easy to Get, but Contains a Lot of Information, Density of States(3)

 

In this module tip, we will learn about the procedure to calculate the density of states of silicene in the new MatSQ5.0 environment.

 

Calculation Procedure

1. Structure Modeling

2. Perform DFT Calculation

3. NSCF Calculation (optional)

4. Add the DOS module to Analysis

5. Download Raw-data

 

Example video

 

Do you need more information?

>Documentation
MatSQ Docs | Modules: Structure builder
MatSQ Docs | Modules: Density of States

>Blog
#6 Easy to Get, but Contains a Lot of Information, Density of States(1)
#7 Easy to Get, but Contains a Lot of Information, Density of States(2)
#8 Easy to Get, but Contains a Lot of Information, Density of States(3)

>YouTube
[Materials Square] Density of States with Quantum Espresso

 


[1] Hartman, T., & Sofer, Z. (2019). Beyond graphene: chemistry of group 14 graphene analogues: silicene, germanene, and stanene. ACS Nano13(8), 8566-8576.
[2] Osborne, D. A., Morishita, T., Tawfik, S. A., Yayama, T., & Spencer, M. J. (2019). Adsorption of toxic gases on silicene/Ag (111). Physical Chemistry Chemical Physics21(32), 17521-17537.

 

 


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