Computational Materials Scientist - 2D Semiconductor Growth

NEXSTROM PTE. LTD.; Singapore; Sur place; SGD 90 000 - 150 000; Plein temps

Résumé du poste

Nexstrom is a Singapore-based deep-tech company pioneering 2D semiconductor materials. We seek a Computational Materials Scientist to lead first-principles simulations, atomistic modeling and workflow automation to understand growth mechanisms and surface chemistry.

You will collaborate with experimental teams and external HPC platforms to translate simulation results into actionable insights for materials and process development, driving innovation from lab to fab.

Qualifications

• PhD in Computational Materials Science or related discipline.
• Strong hands-on experience with DFT calculations using software such as VASP, Quantum ESPRESSO, QuantumATK, CASTEP or equivalent.
• Demonstrated experience modelling surfaces, interfaces, adsorption, diffusion, defects or chemical reactions.

Responsabilités

• Perform first-principles and atomistic simulations, including Density Functional Theory (DFT), Nudged Elastic Band (NEB/CI-NEB), Ab Initio Molecular Dynamics (AIMD) and classical molecular dynamics.
• Develop atomistic models of surfaces, interfaces, defects, adsorbates and reaction intermediates relevant to semiconductor materials and thin‑film growth.
• Investigate adsorption mechanisms, surface diffusion, reaction energetics, activation barriers and competing reaction pathways.
• Develop and automate Python‑based simulation workflows, including structure generation, job submission, data extraction, analysis and visualisation.
• Integrate computational workflows with external scientific computing platforms through APIs, SDKs, command‑line tools and scripting.
• Apply advanced computational techniques, including machine‑learning interatomic potentials, enhanced sampling and kinetic Monte Carlo methods, where appropriate.
• Translate experimental observations into computational models and testable predictions to support materials and process optimisation.
• Collaborate closely with experimental researchers to interpret simulation results, validate hypotheses and refine computational strategies.

Connaissances

DFT calculations

Python programming

HPC/Linux

Machine-learning potentials

Workflow automation

Formation

PhD in Computational Materials Science

Outils

VASP

Quantum ESPRESSO

QuantumATK

CASTEP

Description du poste

Nexstrom is a Singapore-based deep-tech company pioneering 2D semiconductor materials. We seek a Computational Materials Scientist to lead first-principles simulations, atomistic modeling and workflow automation to understand growth mechanisms and surface chemistry.

You will collaborate with experimental teams and external HPC platforms to translate simulation results into actionable insights for materials and process development, driving innovation from lab to fab.