problem with getting current in armchair MOS2 nanoribbon in transiesta
Dear all,
I am using transiesta code to get the I-V characteristics of Armchair MoS2 nanoribbon as scattering (with 8 unit cells) and electrode material. All the calculations (electrode, transiesta and tbtrans) run perfectly for the voltage range of 0-2V with good SCF convergence. However, in all voltages I get nearly zero transmission in the bias window and consequently very low current (about 10^-16 A).
Since my armchair MoS2 NR is a semiconductor with the bandgap of about 0.5 eV I expected that current should start to increase exponentially from 0.5 V bias and reach the order of micro Ampere. I have attached .fdf files of my scattering region.
I would appreciate if someone could help me to find the problem.
#1D System
#######
#######
SystemName nanoribbon
SystemLabel nanoribbon
##################
#Basis#
##################
PAO.BasisSize SZ # Default value
PAO.SplitNorm 0.15392 # I needed this only for MoS2. You can comment it.
##################
NumberOfAtoms 300
NumberOfSpecies 2
%block ChemicalSpecies
1 42 Mo
2 16 S
%endblock ChemicalSpecies
LatticeConstant 1 Ang
%block LatticeVectors
30 0.000 0.000
0.000 20 0.000
0.000 0.000 55.434
%endblock LatticeVectors
AtomicCoordinat
%block AtomicCoordinat
1.8002228700 1.0003288500 0.9999338300 2
1.8002242700 4.1946693600 0.9999332400 2
3.4003340900 2.5974499300 1.9239275200 1
5.0007030100 1.0002326100 1.0000988500 2
5.0007014900 4.1947681000 1.0000959600 2
6.6008540600 2.5974502400 1.9238950600 1
8.2011900700 1.0002353700 1.0001004200 2
8.2011896000 4.1947659500 1.0000972300 2
9.8013327900 2.5974501100 1.9239004900 1
11.4017032200 1.0002389000 1.0001055200 2
11.4017032000 4.1947634700 1.0001014900 2
13.0017952000 2.5974501300 1.9238913900 1
14.6022591700 1.0002698100 1.0000806400 2
14.6022572900 4.1947285500 1.0000791700 2
16.2021642900 2.5974496000 1.9240037000 1
1.8003562500 2.5974496400 4.6957038200 1
3.4003023300 1.0002695000 3.7716814700 2
3.4003024700 4.1947286100 3.7716793700 2
5.0007057800 2.5974500500 4.6955913300 1
6.6008475700 1.0002397200 3.7717062300 2
6.6008474500 4.1947631700 3.7717015600 2
8.2011877100 2.5974501600 4.6956004300 1
9.8013298800 1.0002354100 3.7717009300 2
9.8013296700 4.1947661200 3.7716977700 2
11.4016965900 2.5974502600 4.6955953200 1
13.0017981100 1.0002320300 3.7716990900 2
13.0017989500 4.1947675300 3.7716969500 2
14.6022262500 2.5974499400 4.6956276500 1
16.2022974000 1.0003288000 3.7715339900 2
16.2022962300 4.1946697500 3.7715338100 2
1.8002228700 1.0003288500 6.5433339300 2
1.8002242700 4.1946693600 6.5433333400 2
3.4003340900 2.5974499300 7.4673276200 1
5.0007030100 1.0002326100 6.5434989500 2
5.0007014900 4.1947681000 6.5434960600 2
6.6008540600 2.5974502400 7.4672951600 1
8.2011900700 1.0002353700 6.5435005200 2
8.2011896000 4.1947659500 6.5434973300 2
9.8013327900 2.5974501100 7.4673005900 1
11.4017032200 1.0002389000 6.5435056200 2
11.4017032000 4.1947634700 6.5435015900 2
13.0017952000 2.5974501300 7.4672914900 1
14.6022591700 1.0002698100 6.5434807400 2
14.6022572900 4.1947285500 6.5434792700 2
16.2021642900 2.5974496000 7.4674038000 1
1.8003562500 2.5974496400 10.2391039200 1
3.4003023300 1.0002695000 9.3150815700 2
3.4003024700 4.1947286100 9.3150794700 2
5.0007057800 2.5974500500 10.2389914300 1
6.6008475700 1.0002397200 9.3151063300 2
6.6008474500 4.1947631700 9.3151016600 2
8.2011877100 2.5974501600 10.2390005300 1
9.8013298800 1.0002354100 9.3151010300 2
9.8013296700 4.1947661200 9.3150978700 2
11.4016965900 2.5974502600 10.2389954200 1
13.0017981100 1.0002320300 9.3150991900 2
13.0017989500 4.1947675300 9.3150970500 2
14.6022262500 2.5974499400 10.2390277500 1
16.2022974000 1.0003288000 9.3149340900 2
16.2022962300 4.1946697500 9.3149339100 2
1.8002228700 1.0003288500 12.0867340300 2
1.8002242700 4.1946693600 12.0867334400 2
3.4003340900 2.5974499300 13.0107277200 1
5.0007030100 1.0002326100 12.0868990500 2
5.0007014900 4.1947681000 12.0868961600 2
6.6008540600 2.5974502400 13.0106952600 1
8.2011900700 1.0002353700 12.0869006200 2
8.2011896000 4.1947659500 12.0868974300 2
9.8013327900 2.5974501100 13.0107006900 1
11.4017032200 1.0002389000 12.0869057200 2
11.4017032000 4.1947634700 12.0869016900 2
13.0017952000 2.5974501300 13.0106915900 1
14.6022591700 1.0002698100 12.0868808400 2
14.6022572900 4.1947285500 12.0868793700 2
16.2021642900 2.5974496000 13.0108039000 1
1.8003562500 2.5974496400 15.7825040200 1
3.4003023300 1.0002695000 14.8584816700 2
3.4003024700 4.1947286100 14.8584795700 2
5.0007057800 2.5974500500 15.7823915300 1
6.6008475700 1.0002397200 14.8585064300 2
6.6008474500 4.1947631700 14.8585017600 2
8.2011877100 2.5974501600 15.7824006300 1
9.8013298800 1.0002354100 14.8585011300 2
9.8013296700 4.1947661200 14.8584979700 2
11.4016965900 2.5974502600 15.7823955200 1
13.0017981100 1.0002320300 14.8584992900 2
13.0017989500 4.1947675300 14.8584971500 2
14.6022262500 2.5974499400 15.7824278500 1
16.2022974000 1.0003288000 14.8583341900 2
16.2022962300 4.1946697500 14.8583340100 2
1.8002228700 1.0003288500 17.6301341300 2
1.8002242700 4.1946693600 17.6301335400 2
3.4003340900 2.5974499300 18.5541278200 1
5.0007030100 1.0002326100 17.6302991500 2
5.0007014900 4.1947681000 17.6302962600 2
6.6008540600 2.5974502400 18.5540953600 1
8.2011900700 1.0002353700 17.6303007200 2
8.2011896000 4.1947659500 17.6302975300 2
9.8013327900 2.5974501100 18.5541007900 1
11.4017032200 1.0002389000 17.6303058200 2
11.4017032000 4.1947634700 17.6303017900 2
13.0017952000 2.5974501300 18.5540916900 1
14.6022591700 1.0002698100 17.6302809400 2
14.6022572900 4.1947285500 17.6302794700 2
16.2021642900 2.5974496000 18.5542040000 1
1.8003562500 2.5974496400 21.3259041200 1
3.4003023300 1.0002695000 20.4018817700 2
3.4003024700 4.1947286100 20.4018796700 2
5.0007057800 2.5974500500 21.3257916300 1
6.6008475700 1.0002397200 20.4019065300 2
6.6008474500 4.1947631700 20.4019018600 2
8.2011877100 2.5974501600 21.3258007300 1
9.8013298800 1.0002354100 20.4019012300 2
9.8013296700 4.1947661200 20.4018980700 2
11.4016965900 2.5974502600 21.3257956200 1
13.0017981100 1.0002320300 20.4018993900 2
13.0017989500 4.1947675300 20.4018972500 2
14.6022262500 2.5974499400 21.3258279500 1
16.2022974000 1.0003288000 20.4017342900 2
16.2022962300 4.1946697500 20.4017341100 2
1.8002228700 1.0003288500 23.1735342300 2
1.8002242700 4.1946693600 23.1735336400 2
3.4003340900 2.5974499300 24.0975279200 1
5.0007030100 1.0002326100 23.1736992500 2
5.0007014900 4.1947681000 23.1736963600 2
6.6008540600 2.5974502400 24.0974954600 1
8.2011900700 1.0002353700 23.1737008200 2
8.2011896000 4.1947659500 23.1736976300 2
9.8013327900 2.5974501100 24.0975008900 1
11.4017032200 1.0002389000 23.1737059200 2
11.4017032000 4.1947634700 23.1737018900 2
13.0017952000 2.5974501300 24.0974917900 1
14.6022591700 1.0002698100 23.1736810400 2
14.6022572900 4.1947285500 23.1736795700 2
16.2021642900 2.5974496000 24.0976041000 1
1.8003562500 2.5974496400 26.8693042200 1
3.4003023300 1.0002695000 25.9452818700 2
3.4003024700 4.1947286100 25.9452797700 2
5.0007057800 2.5974500500 26.8691917300 1
6.6008475700 1.0002397200 25.9453066300 2
6.6008474500 4.1947631700 25.9453019600 2
8.2011877100 2.5974501600 26.8692008300 1
9.8013298800 1.0002354100 25.9453013300 2
9.8013296700 4.1947661200 25.9452981700 2
11.4016965900 2.5974502600 26.8691957200 1
13.0017981100 1.0002320300 25.9452994900 2
13.0017989500 4.1947675300 25.9452973500 2
14.6022262500 2.5974499400 26.8692280500 1
16.2022974000 1.0003288000 25.9451343900 2
16.2022962300 4.1946697500 25.9451342100 2
1.8002228700 1.0003288500 28.7169343300 2
1.8002242700 4.1946693600 28.7169337400 2
3.4003340900 2.5974499300 29.6409280200 1
5.0007030100 1.0002326100 28.7170993500 2
5.0007014900 4.1947681000 28.7170964600 2
6.6008540600 2.5974502400 29.6408955600 1
8.2011900700 1.0002353700 28.7171009200 2
8.2011896000 4.1947659500 28.7170977300 2
9.8013327900 2.5974501100 29.6409009900 1
11.4017032200 1.0002389000 28.7171060200 2
11.4017032000 4.1947634700 28.7171019900 2
13.0017952000 2.5974501300 29.6408918900 1
14.6022591700 1.0002698100 28.7170811400 2
14.6022572900 4.1947285500 28.7170796700 2
16.2021642900 2.5974496000 29.6410042000 1
1.8003562500 2.5974496400 32.4127043200 1
3.4003023300 1.0002695000 31.4886819700 2
3.4003024700 4.1947286100 31.4886798700 2
5.0007057800 2.5974500500 32.4125918300 1
6.6008475700 1.0002397200 31.4887067300 2
6.6008474500 4.1947631700 31.4887020600 2
8.2011877100 2.5974501600 32.4126009300 1
9.8013298800 1.0002354100 31.4887014300 2
9.8013296700 4.1947661200 31.4886982700 2
11.4016965900 2.5974502600 32.4125958200 1
13.0017981100 1.0002320300 31.4886995900 2
13.0017989500 4.1947675300 31.4886974500 2
14.6022262500 2.5974499400 32.4126281500 1
16.2022974000 1.0003288000 31.4885344900 2
16.2022962300 4.1946697500 31.4885343100 2
1.8002228700 1.0003288500 34.2603344300 2
1.8002242700 4.1946693600 34.2603338400 2
3.4003340900 2.5974499300 35.1843281200 1
5.0007030100 1.0002326100 34.2604994500 2
5.0007014900 4.1947681000 34.2604965600 2
6.6008540600 2.5974502400 35.1842956600 1
8.2011900700 1.0002353700 34.2605010200 2
8.2011896000 4.1947659500 34.2604978300 2
9.8013327900 2.5974501100 35.1843010900 1
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13.0017952000 2.5974501300 35.1842919900 1
14.6022591700 1.0002698100 34.2604812400 2
14.6022572900 4.1947285500 34.2604797700 2
16.2021642900 2.5974496000 35.1844043000 1
1.8003562500 2.5974496400 37.9561044200 1
3.4003023300 1.0002695000 37.0320820700 2
3.4003024700 4.1947286100 37.0320799700 2
5.0007057800 2.5974500500 37.9559919300 1
6.6008475700 1.0002397200 37.0321068300 2
6.6008474500 4.1947631700 37.0321021600 2
8.2011877100 2.5974501600 37.9560010300 1
9.8013298800 1.0002354100 37.0321015300 2
9.8013296700 4.1947661200 37.0320983700 2
11.4016965900 2.5974502600 37.9559959200 1
13.0017981100 1.0002320300 37.0320996900 2
13.0017989500 4.1947675300 37.0320975500 2
14.6022262500 2.5974499400 37.9560282500 1
16.2022974000 1.0003288000 37.0319345900 2
16.2022962300 4.1946697500 37.0319344100 2
1.8002228700 1.0003288500 39.8037345300 2
1.8002242700 4.1946693600 39.8037339400 2
3.4003340900 2.5974499300 40.7277282200 1
5.0007030100 1.0002326100 39.8038995500 2
5.0007014900 4.1947681000 39.8038966600 2
6.6008540600 2.5974502400 40.7276957600 1
8.2011900700 1.0002353700 39.8039011200 2
8.2011896000 4.1947659500 39.8038979300 2
9.8013327900 2.5974501100 40.7277011900 1
11.4017032200 1.0002389000 39.8039062200 2
11.4017032000 4.1947634700 39.8039021900 2
13.0017952000 2.5974501300 40.7276920900 1
14.6022591700 1.0002698100 39.8038813400 2
14.6022572900 4.1947285500 39.8038798700 2
16.2021642900 2.5974496000 40.7278044000 1
1.8003562500 2.5974496400 43.4995045200 1
3.4003023300 1.0002695000 42.5754821700 2
3.4003024700 4.1947286100 42.5754800700 2
5.0007057800 2.5974500500 43.4993920300 1
6.6008475700 1.0002397200 42.5755069300 2
6.6008474500 4.1947631700 42.5755022600 2
8.2011877100 2.5974501600 43.4994011300 1
9.8013298800 1.0002354100 42.5755016300 2
9.8013296700 4.1947661200 42.5754984700 2
11.4016965900 2.5974502600 43.4993960200 1
13.0017981100 1.0002320300 42.5754997900 2
13.0017989500 4.1947675300 42.5754976500 2
14.6022262500 2.5974499400 43.4994283500 1
16.2022974000 1.0003288000 42.5753346900 2
16.2022962300 4.1946697500 42.5753345100 2
1.8002228700 1.0003288500 45.3471346300 2
1.8002242700 4.1946693600 45.3471340400 2
3.4003340900 2.5974499300 46.2711283200 1
5.0007030100 1.0002326100 45.3472996500 2
5.0007014900 4.1947681000 45.3472967600 2
6.6008540600 2.5974502400 46.2710958600 1
8.2011900700 1.0002353700 45.3473012200 2
8.2011896000 4.1947659500 45.3472980300 2
9.8013327900 2.5974501100 46.2711012900 1
11.4017032200 1.0002389000 45.3473063200 2
11.4017032000 4.1947634700 45.3473022900 2
13.0017952000 2.5974501300 46.2710921900 1
14.6022591700 1.0002698100 45.3472814400 2
14.6022572900 4.1947285500 45.3472799700 2
16.2021642900 2.5974496000 46.2712045000 1
1.8003562500 2.5974496400 49.0429046200 1
3.4003023300 1.0002695000 48.1188822700 2
3.4003024700 4.1947286100 48.1188801700 2
5.0007057800 2.5974500500 49.0427921300 1
6.6008475700 1.0002397200 48.1189070300 2
6.6008474500 4.1947631700 48.1189023600 2
8.2011877100 2.5974501600 49.0428012300 1
9.8013298800 1.0002354100 48.1189017300 2
9.8013296700 4.1947661200 48.1188985700 2
11.4016965900 2.5974502600 49.0427961200 1
13.0017981100 1.0002320300 48.1188998900 2
13.0017989500 4.1947675300 48.1188977500 2
14.6022262500 2.5974499400 49.0428284500 1
16.2022974000 1.0003288000 48.1187347900 2
16.2022962300 4.1946697500 48.1187346100 2
1.8002228700 1.0003288500 50.8905347300 2
1.8002242700 4.1946693600 50.8905341400 2
3.4003340900 2.5974499300 51.8145284200 1
5.0007030100 1.0002326100 50.8906997500 2
5.0007014900 4.1947681000 50.8906968600 2
6.6008540600 2.5974502400 51.8144959600 1
8.2011900700 1.0002353700 50.8907013200 2
8.2011896000 4.1947659500 50.8906981300 2
9.8013327900 2.5974501100 51.8145013900 1
11.4017032200 1.0002389000 50.8907064200 2
11.4017032000 4.1947634700 50.8907023900 2
13.0017952000 2.5974501300 51.8144922900 1
14.6022591700 1.0002698100 50.8906815400 2
14.6022572900 4.1947285500 50.8906800700 2
16.2021642900 2.5974496000 51.8146046000 1
1.8003562500 2.5974496400 54.5863047200 1
3.4003023300 1.0002695000 53.6622823700 2
3.4003024700 4.1947286100 53.6622802700 2
5.0007057800 2.5974500500 54.5861922300 1
6.6008475700 1.0002397200 53.6623071300 2
6.6008474500 4.1947631700 53.6623024600 2
8.2011877100 2.5974501600 54.5862013300 1
9.8013298800 1.0002354100 53.6623018300 2
9.8013296700 4.1947661200 53.6622986700 2
11.4016965900 2.5974502600 54.5861962200 1
13.0017981100 1.0002320300 53.6622999900 2
13.0017989500 4.1947675300 53.6622978500 2
14.6022262500 2.5974499400 54.5862285500 1
16.2022974000 1.0003288000 53.6621348900 2
16.2022962300 4.1946697500 53.6621347100 2
%endblock AtomicCoordinat
#######
#Bandstructure k points# # Uncomment the following only when you want the bandstructure.
#######
BandLinesScale ReciprocalLatti
%block BandLines
1 0.0 0.0 0.0
50 0.0 0.0 0.5
%endblock Bandlines
#######
#Sampling k points 0D#
#######
%block kgrid_Monkhorst
1 0 0 0.0
0 1 0 0.0
0 0 100 0.0
%endblock kgrid_Monkhorst
################
#DFT, Grid, SCF#
################
MeshCutoff 300. Ry
MaxSCFIterations 200
DM.MixingWeight 0.05
DM.NumberPulay 6
DM.NumberKick 5
DM.KickMixingWeight 0.20
DM.MixSCF1 F # Default value
DM.Tolerance 0.0001 # Default value
DM.InitSpinAF F # Default value (For SpinPolarized=T)
ElectronicTempe
DM.UseSaveDM .true.
UseSaveData .true.
SpinPolarized .false.
XC.functional GGA
XC.authors PBE
WriteMullikenPop 1
SaveDeltaRho .true.
SaveRho .true.
SaveElectrostat
SaveTotalPotential .true.
SolutionMethod transiesta
TS.WriteHS .true.
TS.NumUsedAtomsLeft 30
TS.NumUsedAtoms
TS.HSFileLeft './elec.TSHS'
TS.HSFileRight './elec.TSHS'
TS.TBT.HSFile './nanoribbon.TSHS'
TS.Voltage 0.7 eV
TS.biasContour.
TS.biasContour.Eta 0.001 eV
TS.TBT.Emin -2.0 eV
TS.TBT.Emax 2.0 eV
TS.TBT.NPoints 400
Best regards,
Samaneh Soleimani-Amiri
Question information
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