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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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Localized basis sets for unbound electrons in nanoelectronics.

D Soriano¹, D Jacob, J J Palacios

¹Departamento de Física Aplicada, Universidad de Alicante, San Vicente del Raspeig, Alicante, Spain. dsh2@alu.ua.es

The Journal of Chemical Physics

|February 27, 2008

Summary

Localized basis sets can expand unbound electron wave functions for various energies. Gaussian basis sets show potential for describing field emission and scanning tunneling microscopy, as demonstrated by H atom electron lifetime studies under electric fields.

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Area of Science:

Quantum mechanics
Computational chemistry
Atomic physics

Background:

Unbound electron wave functions are crucial for understanding phenomena like field emission and scanning tunneling microscopy.
Localized basis sets are commonly employed in first-principles calculations.
Gaussian basis sets are a popular choice for these calculations due to their efficiency.

Purpose of the Study:

To demonstrate the expansion of unbound electron wave functions using localized basis sets.
To investigate the applicability of Gaussian basis sets for describing electron behavior in strong electric fields.
To illustrate the potential use of these methods in advanced microscopy techniques.

Main Methods:

Expansion of unbound electron wave functions in localized basis sets.
Utilizing Gaussian basis sets for the expansion.
Studying the lifetime of an electron in a hydrogen atom under a strong electric field as a model system.

Main Results:

Successfully demonstrated the expansion of unbound electron wave functions across a range of energies.
Gaussian basis sets proved effective in the model system.
The study provides insights into electron behavior under strong electric fields.

Conclusions:

Localized Gaussian basis sets are a viable tool for expanding unbound electron wave functions.
These methods hold promise for first-principles descriptions of field emission and scanning tunneling microscopy.
Further research can explore these techniques in more complex systems.