First-principles screening of surface-charge-transfer molecular dopants for n-type diamond

Bangyu Xing; Dandan Sang; Xueting Wang; Hongdong Li; Lijun Zhang

doi:10.1088/1361-6528/acc745

First-principles screening of surface-charge-transfer molecular dopants for n-type diamond

Nanotechnology. 2023 Apr 12;34(26). doi: 10.1088/1361-6528/acc745.

Authors

Bangyu Xing¹, Dandan Sang², Xueting Wang², Hongdong Li³, Lijun Zhang¹

Affiliations

¹ State Key Laboratory of Integrated Optoelectronics, Key Laboratory of Automobile Materials of MOE, and School of Materials Science and Engineering, Jilin University, Changchun 130012, People's Republic of China.
² Shandong Key Laboratory of Optical Communication Science and Technology, and School of Physics Science and Information Technology, Liaocheng University, Liaocheng 252000, People's Republic of China.
³ State Key Laboratory of Superhard Materials, and School of Physics, Jilin University, Changchun 130012, People's Republic of China.

PMID: 36963109
DOI: 10.1088/1361-6528/acc745

Abstract

Surface charge transfer doping (SCTD) is an alternative approach to achieving n-type doped diamonds since the n-type bulk doping of diamonds remains a challenge, but so far efficient diamond n-type SCTD has not been achieved. Here we provide a comprehensive study of the n-type SCTD of the diamond by using first-principles calculations based on the density functional theory. Taking the principle that ionization potentials of the dopants must be higher than those of the diamond, we screened a series of molecules that may be suitable for diamond n-type SCTD doping. Methyl viologen and benzyl viologen provide the largest amount of transfer electron among the common n-type SCTD dopants for the oxygen and fluorine terminated (100) surface diamond, with the electron areal densities of2.60×1013cm-2and9.20×1012cm-2,respectively. It is indicated that the transferred electron amount is positively correlated with the difference between the ionization potentials of the dopants and the electron affinity of the diamond, while the density of dopants also has a positive impact with a decreasing trend. The present work provides a useful understanding of the physical mechanism for the n-type SCTD of diamonds, and benefits the development of n-type SCTD diamond materials.

Keywords: diamond; first-principles calculations; n-type doping; surface charge transfer doping.