QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ramkrishna on January 24, 2012, 05:25

Title: Bi2Te3
Post by: ramkrishna on January 24, 2012, 05:25

Dear Sir,
      I want to calculate material as well as device characteristics of Bi2Te3 mono-layer and bilayer nanoribbon and nanosheet, but this crystal in not listed in the database. So it will be too much helpful for my current research work if you provide me scripts of unit cell (for mono-layer and bi-layer) for material properties as well as device calculation. In case of device calculation I am interested in studying Bi2Te3 where the transport is in the plane, not across the van der Waals gaps so I think, I need orthorhombic supercell of this hexagonal lattice. I am waiting for your kind reply.

Thanking you,
Ramkrishna

Title: Re: Bi2Te3
Post by: zh on January 24, 2012, 13:08

For the crystal structure of Bi2Te3, you can refer to here:
http://cst-www.nrl.navy.mil/lattice/struk/c33.html

The wyckoff position, lattice constants, and space group of Bi2Te3 can also found:
http://www.scribd.com/doc/70381683/10681727-976

From these information, the crystal structure can be easily built by some crystal builder such as VESTA.

Title: Re: Bi2Te3
Post by: ramkrishna on January 24, 2012, 13:55

I am trying to investigate the electronic and device properties of Bi2Te3 for layered structure (nanoribbon or nanosheet). So, I have tried to make a plainer structure using Bi2Te3.xyz file which I have attached with this mail. This structure has a quintuple block which is shown in the attached picture. If I want to investigate the layered properties, then I have to separate out this quintuple, and from this I have to construct the plainer structure( monolayer or bilayer). I have tried this several times using ATK builder but can't construct the plainer structure by using repetition, cleave, or rotation tools in the builder. So please help me to solve this issue and if I am wrong about the plainer construction then please also clarify my understanding about the plainer structure of Bi2Te3. I am waiting for your kind reply and your kind help.

Title: Re: Bi2Te3
Post by: zh on January 25, 2012, 02:20

Only the periodic system can be manipulated by repetition and cleave. The xyz file contains the atomic coordinates for an isolated system (e.g., molecule).

The script files for the hexagonal representation of bulk Bi2Te3 and the orthorhombic  representation of Bi2Te3 tri-layers are attached. Based on the attached script file of Bi2Te3 tri-layers, you can construct the ribbon structure of Bi2Te3 using "Builder" in VNL.

Title: Re: Bi2Te3
Post by: ramkrishna on January 25, 2012, 06:19

Dear Sir,
        Thank you very much for your kind support.

Regards
Ramkrishna

Title: Re: Bi2Te3
Post by: ramkrishna on January 25, 2012, 07:04

Dear Sir,
        Can you please let me know the procedure to construct the periodic system for any crystal structure ( hexagonal or orthorhombic  representation)?

Regards
Ramkrishna

Title: Re: Bi2Te3
Post by: Anders Blom on January 25, 2012, 11:38

In the Builder, you can create a new structure, specify the lattice constants, and the positions of each atom.