MRS Meetings and Events


EL05.04.11 2024 MRS Spring Meeting

Semiempirical Pseudopotential Method for Low-Dimensional Materials

When and Where

Apr 23, 2024
5:00pm - 7:00pm

Flex Hall C, Level 2, Summit



Raj Paudel1,2,Chung Yuan Ren3,Yia-Chung Chang1,2

Academia Sinica1,National Cheng-Kung Unversity2,National Kaohsiung Normal University3


Raj Paudel1,2,Chung Yuan Ren3,Yia-Chung Chang1,2

Academia Sinica1,National Cheng-Kung Unversity2,National Kaohsiung Normal University3
In recent years, there has been a significant focus on developing precise and efficient approaches to expedite Density Functional Theory (DFT) calculations for large unit cells. Among these techniques, the Semiempirical Pseudopotential Method (SEPM) [1] has emerged as a valuable tool for accurately determining band structures, especially in the realm of low-dimensional materials. SEPM operates by utilizing atomic pseudopotentials, which are derived from DFT calculations. Significantly, SEPM calculations offer a unique advantage compared to DFT as they eliminate the requirement for iterative self-consistent solutions in solving the Schrödinger equation, leading to a substantial reduction in computational complexity.<br/>The incorporation of both non-local and local Semiempirical Pseudopotentials in our current approach yields band structures and wavefunctions with enhanced precision compared to traditional empirical methods [2]. When applied to graphene, our model's computed band structure closely aligns with that obtained via DFT calculations [3]. Impressively, our method demands only a fraction of the time required in comparison to the CG iterative solver with self-consistent charge density from DFT. Additionally, we utilized the SEPM technique for armchair graphene nanoribbons (aGNR), achieving results that closely align with those obtained through DFT, but with significantly reduced computational time. Furthermore, we extended the application of our SEPM approach to monolayer TMDCs, adjusting the parameters to align with pertinent values obtained from DFT computations. This enables us to faithfully replicate the band structure, opening avenues for investigating the optoelectronic properties of TMDCs and exploring their potential applications in nanodevices consisting of TMDC nanostructures or related moir[endif]--&gt; structures.<br/><br/><b>References</b><br/>[1] Paudel, R.K.; Ren, C.-Y.; Chang, Y.-C. Semi-Empirical Pseudopotential Method for Graphene and Graphene Nanoribbons. Nanomaterials 2023, 13,2066<br/>[2] Chelikowsky, J.R.; Cohen, M.L. Nonlocal pseudopotential calculations for the electronic structure of eleven diamond and zinc-blende semiconductors. Phys Rev B. 1976, 14, 556.<br/>[3] Ren C.Y.; Hsue, C.S.; Chang Y.C. A Mixed Basis Density Functional Approach for Low-Dimensional Systems with B-splines. Computer Physics Communication. 2015, 188, 94-102


crystallographic structure

Symposium Organizers

Silvija Gradecak, National University of Singapore
Lain-Jong Li, The University of Hong Kong
Iuliana Radu, TSMC Taiwan
John Sudijono, Applied Materials, Inc.

Symposium Support

Applied Materials

Session Chairs

Lain-Jong Li
John Sudijono

In this Session

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Au Nanoparticle Floating-Gate Memristor Array for Low-Power Neuromorphic System

Multi-Neuron Connection Using Multi-Terminal Floating-Gate Memristor for Unsupervised Learning

Synthesis of Te and Sb Doped Black Phosphorus Single Crystals, Oxidation-Resistance and Room-Temperature Gas Sensing Applications

Structural and Physical Properties of Two Distinct Two-Dimensional Lead Halides with Intercalated Cu(II): A Comparative Study

Van der Waals Interface Engineering for Enhancemen of Semiconductor Device Performance

Monolayer MoS2 with Controllable and Localized Micro-Scale Domains of Strain enabled by Spatially Varying Nanotopography

Semiempirical Pseudopotential Method for Low-Dimensional Materials

Berry Curvature Dipole Induced Giant Mid-Infrared Second-Harmonic Generation in 2D Weyl Semiconductor

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