SIESTA Transport Properties Part-III: Gas Adsorption in Device Setup + Zero-Bias + I–V (0–2 V)

Описание: #TranSiesta #SIESTA #DFT #DensityFunctionalTheory #IVCurve #MolecularElectronics #QuantumTransport
#ZeroBiasTransmission #VoltageDependentIV #DeviceSetup #TwoProbeDevice #BandStructure #DOS #PDOS
#GasAdsorption #GasSensing #ElectronicTransport #AdsorbateEffects #Nanotechnology #EnergyMaterials
#MaterialsScience #ComputationalMaterialsScience #HindiDFTTutorial #DeobratQMatX

In this video (Part-III of the series), we extend the two-probe device transport calculations by studying the effect of adsorbed gas molecules on electronic transport using TranSiesta. Starting from the electrode + device setup of Part-II, we now add adsorbates (e.g., gas molecules on nanoribbons or molecular junctions) and analyze how adsorption modifies transport properties.

What You Will Learn in Part-III

-Gas Molecule Adsorption
Placing gas molecules (H₂, CO, O₂, NH₃, etc.) on electrodes or scattering regions
Optimizing adsorption geometries with SIESTA
Considerations for adsorption sites and convergence

-Device Setup with Adsorbates
Updating the scattering region to include gas molecules
Preparing modified device input files for TranSiesta
Ensuring numerical stability and reproducibility

-Zero-Bias Transmission with Adsorbates
Calculating the transmission spectrum in the presence of adsorbed molecules
Comparing pristine vs. adsorbed device transmission
Identifying molecule–device interaction signatures

-Voltage-Dependent I–V with Adsorbates (0–2 V, ΔV = 0.2 V)
Setting up bias voltages up to 2.0 V in the input files
Running multiple TranSiesta calculations for each bias point
Extracting and plotting I–V curves in the presence of gas adsorption
Understanding adsorption-induced changes in current response

-Analysis & Applications
Role of gas adsorption in tuning electronic transport
Applications in gas sensors, molecular electronics, and energy materials
Preparing plots and results for publications or research reports

Tools Covered
TranSiesta (two-probe transport with gas adsorption)
SIESTA (adsorption structure optimization)
Post-processing: VESTA (visualization), ASE (adsorption setup), XMgrace/Gnuplot (I–V and transmission plots)

⏱ Timestamps
00:00 Introduction to Part-III
01:56 Electrode Setup
08:50 Electrode run command
10:47 Electrode output files
11:48 Full device setup/modelling with CO2 molecule
20:52 Relax full device with CO2 molecule & some constraints
28:21 Run script/commands for relaxation
31:35 Relax output file-interaction of CO2 molecules with 2D o-BN monolayer
33:18 Input file preparation of Full device after CO2 mol. relaxation on 2D o-BN monolayer
41:17 Run script/commands for full device setup
49:10 Full device output files
53:24 Apply higher voltage (0.2 to 2 V)
54:24 How to make script for higher voltage
1:03:24 Graph plotting for Current-Voltage
1:07:03 Summary & Next Steps


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