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.
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
[1] Robertson J 2002 Mater. Sci. Eng. R37 129 [2] Duyar C O and Taner Z 2015 Diamond. Relat. Mater.56 29 [3] Casiraghi C, Robertson J and Ferrari A C 2007 Materials Today10 44 [4] Wang S F, Pu J C and Sung J C 2009 Thin Solid Films517 1821 [5] Masteghin M G, Ahmad M, Tas M O, Smith C T G, Stolojan V, Cox D C and Silva S R P 2020 Appl. Phys. Lett.116 103101 [6] Wan S, Wang L, Zhang J and Xue Q 2009 Appl. Surf. Sci.255 3817 [7] Bachmann T A, Alexeev A M, Koelmans W W, Zipoli F, Ou A K, Dou C, Ferrari A C, Nagareddy V K, Craciun M F, Jonnalagadda V P, Curioni A, Sebastian A, Eleftheriou E and Wright C D 2017 IEEE Trans. Nanotechnol.16 806 [8] Liu Z C and Wang L 2020 Nanotechnology31 385204 [9] Caicedo-Davila S, Lopez-Acevedo O, Velasco-Medina J and Avila A 2016 J. Appl. Phys.120 214303 [10] Deringer V L and Csanyi G 2017 Phys. Rev. B95 094203 [11] Galli G, Martin R M, Car R and Parrinello M 1989 Phys. Rev. Lett.62 555 [12] Mathioudakis C, Kopidakis G and Kelires P C 2004 Phys. Rev. B.70 125202 [13] Liu L, Lu F, Tian J, Xia S and Diao Y 2019 Appl. Phys. A125 366 [14] Singh P, Kaur G, Ghorai N, Goswami T, Thakur A and Ghosh H N 2020 Phys. Rev. Appl.14 014087 [15] Kresse G and Furthmuller J 1996 Phys. Rev. B54 11169 [16] Kresse G and Hafner J 1994 Phys. Rev. B49 14251 [17] Kresse G and Furthmuller J 1996 Comp. Mater. Sci.6 15 [18] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett.77 3865 [19] Kresse G and Joubert D 1999 Phys. Rev. B59 1758 [20] Blochl P E 1994 Phys. Rev. B50 17953 [21] Fallon P J, Veerasamy V S, Davis C A, Robertson J, Amaratunga G A J, Milne W I and Koskinen J 1993 Phys. Rev. B48 4777 [22] Monkhorst H J and Pack J D 1976 Phys. Rev. B13 5188 [23] Ozaki T and Kino H 2005 Phys. Rev. B72 045121 [24] Ozaki T and Kino H 2004 Phys. Rev. B69 195113 [25] Ozaki T 2007 Phys. Rev. B75 035123 [26] Ozaki T 2003 Phys. Rev. B67 155108 [27] Kresse G and Furthmuller J 1996 Phys. Rev. B54 11169 [28] Goclon J 2020 Appl. Surf. Sci.532 147267 [29] Bundy F P 1962 Science137 1057 [30] Gao J C, Wu Q S, Persson C and Wang Z J 2021 Comput. Phys. Commun.261 107760 [31] Shumkin G N, Zipoli F, Popov A M and Curioni A 2012 Proc. Comp. Sci.9 641 [32] Ruppert A F, Persans P D, Hughes G J, Liang K S, Abeles B and Lanford W 1991 Phys. Rev. B44 11381 [33] Tripathi M N, Shida K, Sahara R, Mizuseki H and Kawazoe Y 2012 J. Appl. Phys.111 103110 [34] Rios C, Hosseini P, Wright C D, Bhaskaran H and Pernice W H P 2014 Adv. Mater.26 1372 [35] Rios C, Stegmaier M, Hosseini P, Wang D, Scherer T, Wright C D, Bhaskaran H, and Pernice W H P 2015 Nat. Photon.9 725 [36] Rios C, Stegmaier M, Cheng Z G, Youngblood N, Wright C D, Pernice W H P and Bhaskaran H 2018 Opt. Mater. Express8 2455 [37] Wang L, Gong S D, Yang C H and Wen J 2016 Nanotechnol. Rev.5 461 [38] Santini C A, Sebastian A, Marchiori C, Jonnalagadda V P, Dellmann L, Koelmans W W, Rossell M D, Rossel C P and Eleftheriou E 2015 Nat. Commun.6 8600
Charge density wave states in phase-engineered monolayer VTe2 Zhi-Li Zhu(朱知力), Zhong-Liu Liu(刘中流), Xu Wu(武旭), Xuan-Yi Li(李轩熠), Jin-An Shi(时金安), Chen Liu(刘晨), Guo-Jian Qian(钱国健), Qi Zheng(郑琦), Li Huang(黄立), Xiao Lin(林晓), Jia-Ou Wang(王嘉欧), Hui Chen(陈辉), Wu Zhou(周武), Jia-Tao Sun(孙家涛), Ye-Liang Wang(王业亮), and Hong-Jun Gao(高鸿钧). Chin. Phys. B, 2022, 31(7): 077101.
No Suggested Reading articles found!
Viewed
Full text
Abstract
Cited
Altmetric
blogs
tweeters
Facebook pages
Wikipedia page
Google+ users
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
