Journal
PHYSICAL REVIEW B
Volume 89, Issue 21, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.89.214304
Keywords
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Funding
- Engineering and Physical Sciences Research Council (UK)
- EPSRC [EP/K014560/1, EP/J017639/1, EP/F032773/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/K014560/1, EP/J017639/1, 1105531, EP/F032773/1] Funding Source: researchfish
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Renormalization of the electronic band gap due to electron-phonon coupling in the tetrahedral semiconductors diamond, silicon, and cubic silicon carbide is studied from first principles. There is a marked difference between the coupling of the vibrational state to the valence band maximum and to the conduction band minimum. The strength of phonon coupling to the valence band maximum is similar between the three systems and is dominated by vibrations that change the bond length. The coupling strength to the conduction band minimum differs significantly in diamond, silicon carbide, and silicon. In diamond, the coupling is dominated by six small pockets of vibrational states in the phonon Brillouin zone that are ultimately responsible for the stronger electron-phonon coupling in this material. Our results represent a first step towards the development of an a priori understanding of electron-phonon coupling in semiconductors and insulators that should aid the design of materials with tailored electron-phonon coupling properties.
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