boron doped graphene

[arpit]

dear sir,

i am realizing a paper "Making a field effect transistor on a single graphene nanoribbon by selective doping"(Applied Physics Letters
Vol. 91(25), 253122) ...to generate the same structure i generate a graphene nano-ribbon and the send it to builder and then replace carbon atom by boron atom(the image is also attached)...i want to wheather this procedure is correct or wrong?

and my second problem is that if that is the correct procedure then i not getting the desired band-spectrum......i select all parameters as given in the paper ..the mess cut-off 100 Ry ...and i also optimize the geometry.....

thanking you sir...

[arpit]

plz sir if you understand what i want to ask them plz give me reply..........

[zh]

The procedure for the construction of boron-doped graphene nanoribbon using the "Builder" tool is correct.  But the atomic structure of graphene nanoribbon  is not same as the one shown in that APL paper. In that APL, i.e., Figure 1(a) therein, the two edges of nanoribbon are asymmetrical, while you constructed a graphene nanoribbon with symmetric edges. In addition, the width of graphene nanoribbon in your constructed model is also narrower than the one in that APL paper. These may be the main reasons why you didn't get the desired band structure.

[sunray55]

a tip to build asymmetry ZGNRs:

remove one line of carbon atoms next to the edge. Then, select all edged carbon and hydrogen atoms -> translate (y-2.131A; z+1.2305A) ->central  (done)

[arpit]

sir i tried what you suggest.....but still i am not getting....any way thank you sir for you nice suggestion......................

and thank you sunray55.................

[zh]

As stated in that paper, the band structure of graphene nanoribbon presented there may be calculated from the VASP code, rather than the ATK. The authors of that paper may use the ATK to calculate only the electron transport properties. This may be an additional  reason why you can not reproduce exactly the band structure presented in that paper.