QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: dhurba on December 13, 2011, 07:04

Title: How to Study metal-Semiconductor junctions in VNL
Post by: dhurba on December 13, 2011, 07:04

Please give me directions on  how to Study a Metal-Semiconductor (metal-nanotube) Interface for a Schottky diode in ATK..

Thanks

Title: Re: How to Study metal-Semiconductor juntions in VNL
Post by: zh on December 13, 2011, 11:06

You can first build a two-probe system of metal-cnt-metal using the tool in VNL, and convert it into an equivalent bulk system.  This system will be an example of metal-CNT interface without the use of vacuum region. To build a interface structure with the use of vacuum region, it is achieved easily by removing either of the two metal electrode regions.

Title: Re: How to Study metal-Semiconductor juntions in VNL
Post by: dhurba on December 15, 2011, 09:18

Quote from: zh on December 13, 2011, 11:06

You can first build a two-probe system of metal-cnt-metal using the tool in VNL, and convert it into an equivalent bulk system.  This system will be an example of metal-CNT interface without the use of vacuum region. To build a interface structure with the use of vacuum region, it is achieved easily by removing either of the two metal electrode regions.

Very much Thanks for your suggestion ...How can i remove one of the metal electrode ?....Should i remove the atoms of the electrode by opening the structure in builder ?
And which calculator should i use for simulation..Extended huckel or DFT ?

Title: Re: How to Study metal-Semiconductor juntions in VNL
Post by: zh on December 15, 2011, 09:35

The removal of some atoms in VNL can be manipulated by the functionality of "Builder". (Select--->Delete)

The choice of the calculator may depend on your the accuracy required in your study. The DFT calculator is the much better one than Extended Huckel to produce more reliable results.

Title: Re: How to Study metal-Semiconductor juntions in VNL
Post by: dhurba on December 15, 2011, 13:04

Quote from: zh on December 15, 2011, 09:35

The removal of some atoms in VNL can be manipulated by the functionality of "Builder". (Select--->Delete)

The choice of the calculator may depend on your the accuracy required in your study. The DFT calculator is the much better one than Extended Huckel to produce more reliable results.

Sir...I did as You Said using ZAZ structure (using Default values )and opening it in builder deleting the other metal part ..but since i dont have a ATK-DFT license i used extended Huckel calculator(using Default values )

Please see the bandstructure generated due to the above process .Is it correct for a metal-semiconductor junction .

Thanks