Computational prediction of stable semiconducting Zn-C binary compounds. (1st March 2023)

• Record Type: Journal Article
• Authors: Linghu, Jiajun; Song, Tingting; Yang, Tong; Zhou, Jun; Lim, Kimyong; Sow, Chornghaur; Yang, Ming; Feng, Yuanping; Wang, Xuezhi
• Is Part Of: Materials science in semiconductor processing. Volume 155(2023)
• Publication Date: 2023-03-01
• Subjects: Zn-C compounds -- Structure prediction -- First-principles calculation -- Light emission; Semiconductors -- Periodicals; Integrated circuits -- Materials -- Periodicals; Semiconducteurs -- Périodiques; Circuits intégrés -- Matériaux -- Périodiques; Electronic journals; 621.38152
• DOI: 10.1016/j.mssp.2022.107237
• Languages: English
• ISSNs: 1369-8001

Abstract

Abstract: Elemental carbon has been successfully used to tune the light emission properties of zinc oxide (ZnO) through artificially doping but the underlying mechanism remains controversial. At present, carbon-related defect complexes are the main explanation. Nevertheless, the possibility of forming semiconducting Zn-C compounds has not been discussed. In this study, we reveal the existence of various stable semiconducting Zn-C compounds. Based on particle swarm optimization and first-principles calculations, we perform a structural search of Zn-C binary compounds and report four stable semiconducting structures, in which the covalent Zn-C bonding characteristics are stronger compared with that in the metal rocksalt zinc carbide (ZnC). Crucially, three of the four Zn-C compounds have direct or quasi-direct band gaps in the range of 1.09–2.94 eV which are energies highly desirable for optoelectronic applications. Electronic transitions across the band gaps of these Zn-C structures could contribute to blue and near-infrared light emissions of C-doped ZnO. Our results have not only unraveled a new perspective to explain and tailor the light emission properties of ZnO but also provide a deeper understanding of possible Zn-C compounds.