Messages

1

General Questions and Answers / Re: InSe

« on: August 15, 2018, 15:35 »

Thank you so much for your reply, but I have another question, which step the structure should change to hexagonal?!
You did not say that and when I build the InSe by your way and change the structure to hexagonal I think the band structure become wrong!!
I attached band structures for InSe 4.4 and InSe 2.2.
Also, when I build a device as you have guided, K point is active in three directions, is it right?

Thanks for your response

2

General Questions and Answers / Re: InSe

« on: August 1, 2018, 09:13 »

Dear mlee,
Yes, I want to build one layer device like this, I need a hexagonal device, please tell me how can I build this device?

3

General Questions and Answers / Re: InSe

« on: July 23, 2018, 21:44 »

Dear....
I want to design a transistor like:
Ho, Po-Hsun, et al. "High-mobility InSe transistors: the role of surface oxides." ACS nano 11.7 (2017): 7362-7370.
so, I followed these steps for designing InSe:
1. Open builder > from data base > InSe
2. Select right four atoms and delete them
3. Open coordinate tools > center > apply
4. From bulk tools > lattice parameters and chose lattice type = hexagonal and keep = Cartesian
5. Go to script generator and optimize the structure and relax it
6. Send relax unit cell to builder
7. From bulk tools > repeat a=4 b=4
as you can see in fig 1 I have an InSe sheet, but, unfortunately, I can not continue and build a device. please guide me
I attached a file and figure

4

General Questions and Answers / Re: InSe

« on: July 20, 2018, 08:26 »

please tell me, how can I build a device InSe 4.4 hexagonal?!

5

General Questions and Answers / Re: InSe

« on: July 18, 2018, 09:05 »

Dear Ulrik G. Vej-Hansen
Thank you for your reply.
I have built InSe, the steps are as follow :
1. Open builder > from data base > InSe
2. Select right four atoms and delete them
3. Open coordinate tools > center > apply
4. From bulk tools > lattice parameters and chose lattice type = unit cell and keep = Cartesian
5. Go to script generator and optimize structure and relax it
6. Send relax unit cell to builder
7. Open bulk tools > lattice parameters > change lattice type to hexagonal
8. From bulk tools > repeat a=4 b=4
9. Send to script generator and set parameters
I want to know is it right?
Also, when I get band structure, according to other articles it is true, but for 4.4 InSe every thing is diffetent.
Please guide me.
I attached band structures
Thank you so much for your help.

6

General Questions and Answers / InSe

« on: June 19, 2018, 13:03 »

Hi
I tried to create 4*4 InSe nanosheet, but when I want to set the K-points in the new calculator, number of symmetry reduced K-point is not available. please help me, what is the problem?
I attached structure and picture of new calculator
thanks

7

General Questions and Answers / Re: picture of the charge transfer

« on: February 3, 2018, 14:53 »

Hi
I have this problem and need these images,too.
Unfortunately I could not get and find them.
I want to get the same images for the sensor,please help me who can I get them?

8

General Questions and Answers / band structure of silicene nanosheet

« on: July 18, 2017, 13:39 »

Hi
I built a silicene nanosheet,the steps are as follow
1.open builder
2.from Add>from plugin >nanosheet
3.change carbon to si
4.set the bond lenght to equal 2.2286
5.Align unit cell vector C with chiral vector n=3,m=0
6.build
7.apply buckle with a depth of 0.44
I relaxed the structure,I want to calculate band structure,I know to calculate band structure I have to from Bulk tools open lattice parametere,and change lattice type to hexagonal and then center it,and analysis band structure around the K point,but when I change it to hexagonal,the structure from nanosheet change to single-dimensional,why?
And the band structure is as follow(I attached band structure)
Thank you

9

General Questions and Answers / Re: silicene armchair nanoribbon

« on: July 5, 2017, 11:14 »

structure befor and after relax...

10

General Questions and Answers / silicene armchair nanoribbon

« on: July 5, 2017, 11:04 »

Hi
I designed and relaxed silicene armchair nanoribbon,first structure is buckl but after relaxation the structure is not buckl (I attach parameters and structure befor and after relax) ,please tell me what the problem is?
thank you

11

General Questions and Answers / MoS2

« on: June 10, 2017, 08:59 »

Hi
I want to relax a MoS2 nanoribbon.I need sitting and parameters for New calculater and Geometryoptimization blocks for that.please  help me how I can relax that?
Thank you!