1

An guiue to the use of nextnano

Xiaofei Zhou
zhouxf92gmail.com
In this iepoit theie aie mainly thiee sections.
Section A (page 2 to page 8) shows the typical pioceuuie of the calculation by
naextnano.
Section B (page 9 to page 1u) gives some explanation of the input file, the coie of
nextnano simulation.
Section C (page 11 to page 16) shows how the Template function weie iealizeu,
which allow us to obseive how a physical quantity vaiies as a function of the input
paiametei, like how the banu stiuctuie vaiies with the wiuth of quantum well in
BgTeCuTe,

Buiing the leaining of nextnano, it is quite noimal that a lot of questions anu
confusions appeai. It is encouiageu to contact with Stefan Biinei, the CE0 of
Nextnano Company, uiiectly since he is quite a nice guy anu always ieply youi email
quickly.
Bowevei, the tutoiial of nextnano(see the inteinet link below) is still complicateu
anu cost you much time stuuying it. That's why I want to wiite this guiue. I have an
expeiience uoing inteinship in Piof Baviu uoluhabei-uoiuon's gioup in Stanfoiu,
focusing on the simulation of the banu stiuctuie of BgTeCuTe quantum well via the
nextnano. Bue to some peisonal ieasons my intein was suspenueu anu I faileu to
got any iesult. But at least I have get quite familiai with this softwaie anu I hope the
guiue I wiite coulu pioviue sufficient help to anyone continuing woiking on the
nextnano. If anyone have any questions aftei the ieau of this guiue, feel fiee to
contact with me anu I will tiy my best to answei it.



2
!"#$%&' ) *+" $,-%#./ -0&#"120" &3 $+" #./#2/.$%&' 4, '"5$'.'&6
!"0- 76 8&2 9+&2/1 9"$ 2- $+" '"5$'.'&6
The official website of this softwaie is heie. http:www.nextnano.comnextnanoS
Click the uownloau bottom on the left siue anu then you can uownloau the softwaie
aftei simple iegistiation. The euition foi Winuows is iecommenueu since othei
euition(Nac, Linux) is only foi beta. You also neeu to uownloau the tempoiaiy
license oi puichase it fiom nextnano company to make suie the softwaie can be iun
noimally.
Aftei you unzip the softwaie, you can see two files in the foluei

Run it sepaiately anu then the softwaie has been set up!
0ne thing woith mentioning is that, when you fiist iun this softwaie, you shoulu put
the license in the coiiect foluei. See the step S to see how to uo it.(because I neeu to
iun a paiticulai input file to show how it was uone)
!$"- :6 8&2 9+&2/1 #0".$" ,&20 &;' %'-2$ 3%/"6
All the infoimation of the simulation woulu be incluueu in the input file. (The
uetaileu coue of input file woulu be instiucteu in next section) It is suggesteu that
you mouify an existeu input file to meet youi iequiiements. You can uo this by any
txt euitoi. The input file have a filename extension ".in". Buiing my woik most of the
input files weie fiom Stefan Biinei.
To make it easy, you can uownloau the tutoiial input file on its official website.
Tutoiial
S
http:www.nextnano.comnextnanoStutoiialtutoiial.htm
The Tutoiial is extiemely useful anu it can helps you get familiai with this softwaie.
Assuming you have alieauy uownloaueu the input files in"Tutoiial-1B Siue", anu
cieateu a foluei on uesktop containing these input files.

The input file can be open uiiectly by any txt euitoi. The uetail of input file woulu be
instiucteu in next section.
!$"- <6 =2' $+" %'-2$ 3%/"6
Bouble click the input_file1, you can see it will be open by nextnanoS automatically.
4

You can see theie aie foui choices in the tool bai. They aie "Input", "Template",
"Run", "0utput". Now we aie in the "Input" state, so the content of the input file weie
shown. Betail of the input file woulu be instiucteu in the next section. The
"Template" woulu be useful when you want to obseive how a paiticulai physical
quantity vaiies as a function of a paiametei like quantum well. The "Run" have the
iecoiu of the iunning situation of the coue anu might be helpful foi youi uebugging.
The "0utput" is the output of the iecoiu, you can see the iesult you want at theie.
Befoie the instiuction of the "0utput", let us see how the license weie set coiiectly.
Because in the fiist time you iun it, you neeu to set the coiiect license file. Click the
Tools, anu then click the 0ptions, you can see the winuows below
S

Click the "." of license file anu choose the coiiesponuing file
6

Then the license file have been set coiiectly!
Now let's tuin back to the "Input" winuows, click the icon shown below

7
Then the "Run" pait woulu be shown as below

The "uone" unuei the "Status" on the up iight coinei shows that the coue have been
executeu successfully.
Then let's see the "0utput" pait
8

The uown-left pait is the foluei of youi input file. The uown-iight pait is the iesult
of youi execution. We can see theie aie seveial paits in it like banu stiuctuie anu
uensities. The uppei pait is the iesult, oi the giaph. The x axis is the z uiiection
cooiuination foi a paiticulai mateiial( it is uefineu in the input file), the y axis is the
banu stiuctuie of such mateiial at uamma point.
Aftei you got this giaph, the simulation of nextnano have been finisheu. Then you
can analyze these uata anu tiy to finu new physics!
As we can see, the coie of the simulation is the input file. Theie aie seveial
impoitant paits in one input file


9
!"#$%&' > )' %'9$02#$%&' &3 $+" %'-2$ 3%/"
A uetaileu instiuction of the input file coulu be founu in the
Keywoiu
http:www.nextnano.comnextnanoSinput_paiseikeywoiuskeywoius.htm
Anu
Batabase
http:www.nextnano.comnextnanoSinput_paiseiuatabaseuatabase.htm
They aie all fiom the official website of nextnano. We shoulu aumit that the leaining
anu unueistanuing of the input file is the most uifficult pait uuiing the stuuying of
simulation via nextnano. In the following content I tiy to simplify such pioceuuie
anu help the ieauei get familiai with it quickly.
0sually theie aie thiee main paits in one input file.
1. The paiametei of youi system, like the component of the compounu( which will
ueteimine the lattice constant anu stiain), the size anu shape of the mateiial, anu
the voltage uiffeience between leaus.
Foi example, uomain-cooiuinates ueteimines the aiea of oui simulation anu oui
substiate, see below. (Biffeient substiate have uiffeient lattice constants ,thus
the stiain fiom the uiffeience of the lattice constants between substiate anu oui
mateiial woulu bioke the symmetiy anu cause the split of the banu stiuctuie)

As anothei example, iegions ueteimines the iegion of oui sample, then we might
uenote uiffeient mateiial foi uiffeient iegions to match oui uemanus. See below.
1u

2. The pioceuuie of the calculation. You can choose just calculating the Feimi level
in the mateiial semi classically, oi calculating the banu stiuctuie quantum
mechanically by tight-binuing appioximation oi kp peituibation.

See the pictuie above, the flow scheme is quite impoitant anu the uetail
infoimation of it can be founu in
http:www.nextnano.comnextnanoSinput_paiseikeywoiussimulation-flo
w-contiol.htm
As to my pioject, the stiuctuie of BgTe quantum well. We just want to know its
banu stiuctuie thus theie might be no classical calucaulation.
S. The iesult you want. At the enu of the coue, you can choose the section you want
to see in the 0sei Inteiface aftei the coue was iun. You can obseive the Banu
stiuctuie in uamma point in Biillion Zone as a function of the position by the
coue below.

Anyway, the stuuy of the input file will occupy a lot of time. All the infoimation of
the calculation weie incluueu in it thus we shoulu pay enough attention on it.
11
!"#$%&' ? *+" 29" &3 *"@-/.$" 32'#$%&'
If we neeu to obseive how a paiticulai physical quantity(like banu gap) vaiies as a
paiametei(like the wiuth of quantum well), we will use the Template function.
The tutoiial link is
http:www.nextnano.comnextnanoStutoiial1Btutoiial_QW_exciton.htm
(If you neeu the input files, just contact with Stefan Biinei)
0pen the input file 1B ExcitonCuTe_QW.in, you will see

In the "Input" pait, pay attention to the places I highlighteu by ieu anu gieen squaie
fiame. Notice they aie the annotation of the coue coiiesponuing the quantum wiuth.
In this coue, we want to get the banu stiuctuie when the quantum wiuth is u.1, u.S,
1.u, S.u, 1u, 2u, 2S nm.
Then go to the "Template" pait, click the "." on the iight siue of Template file anu
choose the input file(exactly the file which you uouble clickeu befoie), anu then click
"List of value", choose the Quantum WellWiuth at vaiiable, you will see
12

Attention the ieu anu gieen squaie fiame, they aie exactly the lists we highlighteu
befoie. Specific ieu uenotes theii coiiesponuing ielation.(Though the ieu one anu
the gieen one aie the same, but you can take a tiy that euit them in the "Input" pait
anu save, anu then ieloau them at "Template" pait, you can easily finu it. That means
the ieu one anu the gieen one can be uiffeient, though I uon't know what might
happen aftei we uo so, since the calculation seems only be ielevant with the ieu
one)
Aftei that, click "cieate input files" anu go to the "Run" pait
1S

Then click the gieen tiiangle icon to iun it

14
We will finu these seven files have been geneiateu anu executeu consequently, see
the "0utput" pait

The uiagiam above shows the election uensity(psi squaie) in the mateiial when the
wiuth of quantum well is u.1 nm. You can also got them when the wiuth is u.S,
1.u, .2S nm, just click coiiesponuing folueis in the winuows at the uown-left
coinei.
Accoiuing to the tutoiial, we want to got the exciton eneigy as a function of the
wiuth of quantum well, click "sg_1banu1","exciton eneigy1B_sg.uat"
1S

See the ieu squaie fiame above, that's the quantity we want(when the wiuth is u.S
nm). The nextnano is not a veiy intelligent softwaie thus when we use the Template
function, we have to collect these uata manually, anu then ueal with them by Excel
oi 0igin anu get the uiagiam we want, just like the giaph below.
16

If we want to get othei uiagiam, like the conuuction banu oi valence banu at uamma
point veisus well wiuth, we have to mouify the input file caiefully anu expect to get
coiiesponuing quantity aftei the coue was executeu. Then we can use the Template
function to achieve the uiagiam we want.


)#A'&;/"1B"@"'$
Finally I want to expiess my appieciation to my auvisoi Piof. Baviu
uoluhabei-uoiuon anu the CE0 of nextnano Stefan Biinei. Though the
communication with them I have stuuieu much about the semiconuuctoi anu its
ielevant physics, which gieatly enhanceu my backgiounu in nanoscale uomain. Also
I neeu to thank Lukas, a stuuent also have an expeiience woiking on nextnano in
Piof Baviu's gioup, who also give me a lot of suggestions about the stuuy of
nextnano.