Boron position-dependent surface reconstruction and electronic states of boron-doped diamond(111) surfaces: An: ab initio study

Le The Anh, Francesca Celine I. Catalan, Yousoo Kim, Yasuaki Einaga, Yoshitaka Tateyama

Research output: Contribution to journalArticlepeer-review

Abstract

Boron-doped diamond (BDD) has attracted much attention in semi-/superconductor physics and electrochemistry, where the surface structures and electronic states play crucial roles. Herein, we systematically examine the structural and electronic properties of the unterminated and H-terminated diamond(111) surfaces by using density functional theory calculations, and the effect of the boron position on them. The surface energy increases compared to that of the undoped case when the boron is located at a deeper position in the diamond bulk, which indicates that boron near the surface can facilitate the surface stability of the BDD in addition to the H-termination. Moreover, the surface energy and projected density of state analyses suggest that the boron can enhance the graphitization of the pristine (ideal) unterminated (111) surface thanks to the alternative sp2-sp3 arrangement on that surface. Finally, we found that surface electronic states depend on the boron's position, i.e., the Fermi energy (EF) is located around the mid-gap position when the boron lies near the surface, instead of showing a p-type semiconductor behavior where the EF lies closer to the valence band maximum. This journal is

Original languageEnglish
Pages (from-to)15628-15634
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume23
Issue number29
DOIs
Publication statusPublished - 2021 Aug 7

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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