First-principles study of structural and opto-electronic characteristics of ultra-thin amorphous carbon films

doi:10.1088/1674-1056/ac0cd8

Abstract Most amorphous carbon (a-C) applications require films with ultra-thin thicknesses; however, the electronic structure and opto-electronic characteristics of such films remain unclear so far. To address this issue, we developed a theoretical model based on the density functional theory and molecular dynamic simulations, in order to calculate the electronic structure and opto-electronic characteristics of the ultra-thin a-C films at different densities and temperatures. Temperature was found to have a weak influence over the resulting electronic structure and opto-electronic characteristics, whereas density had a significant influence on these aspects. The volume fraction of sp³ bonding increased with density, whereas that of sp² bonding initially increased, reached a peak value of 2.52 g/cm³, and then decreased rapidly. Moreover, the extinction coefficients of the ultra-thin a-C films were found to be density-sensitive in the long-wavelength regime. This implies that switching the volume ratio of sp² to sp³ bonding can effectively alter the transmittances of ultra-thin a-C films, and this can serve as a novel approach toward photonic memory applications. Nevertheless, the electrical resistivity of the ultra-thin a-C films appeared independent of temperature. This implicitly indicates that the electrical switching behavior of a-C films previously utilized for non-volatile storage applications is likely due to an electrically induced effect and not a purely thermal consequence.

Keywords: amorphous carbon density optical properties electronic structure density functional theory

Received: 29 January 2021
Revised: 10 June 2021
Accepted manuscript online: 21 June 2021

PACS:	61.43.Dq	(Amorphous semiconductors, metals, and alloys)
	81.05.U-	(Carbon/carbon-based materials)
	92.60.hv	(Pressure, density, and temperature)
	36.20.Kd	(Electronic structure and spectra)

Fund: Project supported by the NUPTSF (Grant Nos. NY220078, NY217116, and NY220112), the Science Foundation of Jiangsu Province, China (Grant Nos. BK20211273 and BZ2021031), the Dual Innovative Doctor of Jiangsu Province, China (Grant No. JSSCBS20210522), the Institution of Jiangsu Province, China (Grant No. 20KJB510014), the National and Local Joint Engineering Laboratory of RF and Micro-assembly (Grant No. KFJJ20200203), the Industry Program of Huzhou City (Grant No. 2020GG03), the Distinguished Professor Grant of Jiangsu Province, China (Grant No. RK106STP18003), the Jiangsu Province Research Foundation, China (Grant Nos. NLXZYZZ219001 and SZDG2020009), the National Natural Science Foundation of China (Grant No. 61964012), and the Foundation of Jiangxi Science and Technology Department, China (Grant No. 20202ACBL212001).

Corresponding Authors: Lei Wang, Yi Tong
E-mail: LeiWang1980@njupt.edu.cn;TongYi@njupt.edu.cn

Cite this article:

Xiao-Yan Liu(刘晓艳), Lei Wang(王磊), and Yi Tong(童祎) First-principles study of structural and opto-electronic characteristics of ultra-thin amorphous carbon films 2022 Chin. Phys. B 31 016102

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First-principles study of structural and opto-electronic characteristics of ultra-thin amorphous carbon films

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