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A Study of VASP Simulations in Semiconductors: from Materials Engineering to Band Alignment

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Customers: go to My Materials Design for access to all webinar slides.

Presented by Dr. Xiaoli Liu

MedeA® offers a powerful, versatile platform and tool suite for material exploration and design including the Vienna Ab-Initio Simulation Package (VASP), the world's leading first-principles electronic structure computational tool for solids, surfaces, and interfaces.


In this webinar, Dr. Xiaoli Liu will share her experience with MedeA/VASP for studying Ga2O3-based materials. Recognized as an increasingly important ultra-wide bandgap material, Ga2O3 has captured the attention of researchers and material developers due to its exceptional properties that hold significant promise for applications in power electronics and optoelectronics. Xiaoli’s presentation will explore the structural and electronic properties of Ga2O3 through VASP calculations with both the PBE and hybrid functionals. The dynamic interplay between innovative device engineering based on Column III oxides and new materials design approaches will be illustrated. Additionally, this webinar will provide a detailed understanding based on accurate, quantitative first principles calculations of the Schottky barrier height (SBH) at metal-semiconductor interfaces. The core energy alignment technique and SBH modification via sulfur doping of an Si/NiSi2 contact will be demonstrated.

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