Ab-initio tight binding Hamiltonian generation for 1D and 2D MoS2 based Devices

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In this work electronic structure of mono layer MoS2 is analysed by using density functional theory (DFT) and wannierised tight binding approach. The DFT analysis is performed by open source tool Quantum ESPRESSO and wannierised electronic band structure is computed by Wannier 90 tool. First the primitive cell calculations have performed to get the electronic band structure and further the wannier transfromation has been carried out to get the band struture. The Cartesian co-ordinate system unit cell is being used to make the tight binding (TB) Hamiltonian which can be easily replicated for the complete device structure. In addition, the DFT calculations along with Wannier transformation are performed for 1D/2D MoS2 based nano devices. The electronic band structure computed by Wannier transforamtetion is accurately matched with the band structure computed by DFT. The results shows that TB hamiltonian generated by Wannier tranformation for 1D/2D MoS2 based nano devices can be further used in the non-equilibrium Green’s function formalism.

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Journal: TechConnect Briefs
Volume: TechConnect Briefs 2019
Published: June 17, 2019
Pages: 267 - 270
Industry sector: Sensors, MEMS, Electronics
Topics: Nanoelectronics, Sensors - Chemical, Physical & Bio
ISBN: 978-0-9988782-8-7