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European Journal of Applied Sciences – Vol. 11, No. 6

Publication Date: December 25, 2023

DOI:10.14738/aivp.116.16085

Chanana, R. K. (2023). Ground State Electron Energies in sp3 Hybridized Si and C Atoms in C-Terminated 4H-SiC. European Journal

of Applied Sciences, Vol - 11(6). 213-214.

Services for Science and Education – United Kingdom

Ground State Electron Energies in sp3 Hybridized Si and C Atoms

in C-Terminated 4H-SiC

Ravi Kumar Chanana

Self-Employed Independent Researcher, Gr. Noida-201310, India

ABSTRACT

In this research article, the ground state potential energies of the interacting Si and

C atom electrons of the sp3 hybridized C-terminated 4H-SiC are calculated. The Si

and C atoms are bonded tetrahedrally in 4H-SiC. The ground state potential

energies for the interacting Si and C atom electrons in the C-terminated 4H-SiC are

found to be -0.4163 eV and -0.9528 eV respectively.

Keywords: Silicon Carbide Semiconductor, Composite materials, Ground state potentials.

INTRODUCTION

4H-SiC semiconductor is technologically important semiconductor for high voltage power

electronics applications with the advent of SiC power MOSFETs by companies like Infineon,

Wolfspeed and Rohm. This paper studies some relevant basic science of the 4H-SiC

semiconductor material. A recent article by the author reports the ground state potential

energies of the interacting electrons of Si and C atom in a Si-terminated 4H-SiC as -0.27 eV and

-0.40 eV, to give an energy difference of 0.13 eV in a Si-C bilayer [1]. In this article, the ground

state potential energies for the interacting Si and C atom electrons in the C-terminated 4H-SiC

are found.

THEORY

SiC polytypes have different stacking sequence of the tetrahedrally bonded Si-C bilayers such

as 3C-SiC has the sequence of ABCABC... of three positions with respect to the lattice denoted

as A, B, and C. Similarly, 2H-SiC has the sequence ABAB..., 4H-SiC has the sequence

ABCBABCB...., with 4 layers repeated, and 6H-SiC has the sequence ABCACBABCACB..., with 6

layers repeated. Starting with the Si-terminated 4H-SiC polytype, the Si atom is at the centre of

the tetrahedron with a dangling bond on top and the three other vertices of C atom of the the

tetrahedron below the Si atom having a potential energy difference of 0.13 eV between the Si

and C atoms of the bilayer. The C vertex becomes the centre atom for the next Si layer forming

the vertices of the tetrahedron with the C atom which was a corner atom now becoming the

central atom. So, starting with the Si-terminated surface, the C-terminated surface is 0.26 eV

below the dangling bond on top, and the Si atom at the corner of the C-terminated surface with

the C atom at the centre being 0.13 eV below the dangling bond on top.

RESULTS AND DISCUSSIONS

For the C-terminated surface of 4H-SiC with C atom at the centre and the Si atom at the corner,

the potential energies of the ground state electrons become (-0.40 x √3) -0.26 = -0.9528 eV for

the electron of the C atom, and (-0.27/0.9428) – 0.13 = -0.4164 eV for the Si atom at the vertex

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European Journal of Applied Sciences (EJAS) Vol. 11, Issue 6, December-2023

of the tetrahedron. These have also been researched on by a research group in Poland not too

long ago [2]. They reported energies as -0.96 eV for the electron in the C atom and -0.41 eV for

the electron of the Si atom in Fig 1 (b) of their research [2].

CONCLUSION

The ground state potential energies for the interacting electrons of Si and C atoms in the C- terminated 4H-SiC are found to be -0.4163 eV and -0.9528 eV respectively. These values closely

match with the reported values of -0.41 eV and -0.96 eV.

References

[1]. R.K. Chanana, Ground state electron energies in sp3 hybridised Si and C atoms in 4H-SiC calculated from

ionization energies, , Journal of Research in Engineering and Computer Sciences, August 2023. 1(3), p. 41-

42.

[2]. J. Borysiuk, J. Soltys, R. Bozek, J. Piechota, S. Krukowski, W. Strupinski, J.M. Baranowski, R. Stepniewski,

Role of structure of C-terminated 4H-SiC (000-1) surface in growth of graphene layers: Transmission electron

microscopy and density functional theory studies, Physical Review B, 2012. 85, p. 045426.