First-Principles Calculations of P-B Co-Doped Cluster N-Type Diamond

Author:

Lan Huaqing1,Yang Sheng1,Yang Wen1,Di Maoyun1,Wang Hongxing2ORCID,Tian Yuming1,Wang Kaiyue1ORCID

Affiliation:

1. School of Materials Science and Engineering, Taiyuan University of Science and Technology, Taiyuan 030024, China

2. Key Laboratory of Physical Electronics and Devices, Ministry of Education, School of Electronic Science and Engineering, Xi’an Jiaotong University, Xi’an 710049, China

Abstract

To achieve n-type doping in diamond, extensive investigations employing first principles have been conducted on various models of phosphorus doping and boron–phosphorus co-doping. The primary focus of this study is to comprehensively analyze the formation energy, band structure, density of states, and ionization energy of these structures. It is observed that within a diamond structure solely composed of phosphorus atoms, the formation energy of an individual carbon atom is excessively high. However, the P-V complex substitutes 2 of the 216 carbon atoms, leading to the transformation of diamond from an insulator to a p-type semiconductor. Upon examining the P-B co-doped structure, it is revealed that the doped impurities exhibit a tendency to form more stable cluster configurations. As the separation between the individually doped atoms and the cluster impurity structure increases, the overall stability of the structure diminishes, consequently resulting in an elevation of the ionization energy. Examination of the electronic density of states indicates that the contribution of B atoms to the impurity level is negligible in the case of P-B doping.

Funder

National Natural Science Foundation of China

Shanxi Province Natural Science Foundation

The Graduate Education Innovation Program of Taiyuan University of Science and Technology

Scientific and Technological Innovation Programs of Higher Education Institutions in Shanxi

Publisher

MDPI AG

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