First-principles calculations of tellurium-related doping in diamond

IF 4.3 3区材料科学 Q2 MATERIALS SCIENCE, COATINGS & FILMS

Diamond and Related Materials Pub Date : 2024-11-25 DOI:10.1016/j.diamond.2024.111831

Yu-Tao Yang, Wen-Dan Wang, Min-Xuan Tang, Wei-Hong Liu, Qi-Jun Liu

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Abstract

The impacts of tellurium (Te) doping and selenium‑tellurium (SeTe) co-doping on the electronic structure of diamond are investigated by applying density functional theory (DFT). The formation energies, band structures, densities of states (DOS), electronic properties and electron effective masses of the introduced defects are analyzed. Furthermore, the study investigates the impact of the number of carbon vacancies associated with Te atoms on diamond doping. The results show that a carbon vacancy greatly reduces the difficulty of doping Te in diamond. In SeTe co-doped diamond, charge difference density analysis and Bader's method confirm that the SeTe structures display n-type semiconducting behavior, with Se and Te atoms serving as acceptors in the diamond. Moreover, the calculated effective mass of electron in the SeTeV structure is notably lower than that of pure diamond. This discrepancy indicates that SeTeV doping could substantially augment the electron mobility in diamond.

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来源期刊

Diamond and Related Materials 工程技术-材料科学：综合

CiteScore

6.00

自引率

14.60%

发文量

702

审稿时长

2.1 months

期刊介绍： DRM is a leading international journal that publishes new fundamental and applied research on all forms of diamond, the integration of diamond with other advanced materials and development of technologies exploiting diamond. The synthesis, characterization and processing of single crystal diamond, polycrystalline films, nanodiamond powders and heterostructures with other advanced materials are encouraged topics for technical and review articles. In addition to diamond, the journal publishes manuscripts on the synthesis, characterization and application of other related materials including diamond-like carbons, carbon nanotubes, graphene, and boron and carbon nitrides. Articles are sought on the chemical functionalization of diamond and related materials as well as their use in electrochemistry, energy storage and conversion, chemical and biological sensing, imaging, thermal management, photonic and quantum applications, electron emission and electronic devices. The International Conference on Diamond and Carbon Materials has evolved into the largest and most well attended forum in the field of diamond, providing a forum to showcase the latest results in the science and technology of diamond and other carbon materials such as carbon nanotubes, graphene, and diamond-like carbon. Run annually in association with Diamond and Related Materials the conference provides junior and established researchers the opportunity to exchange the latest results ranging from fundamental physical and chemical concepts to applied research focusing on the next generation carbon-based devices.