| First-principles study of structural and opto-electronic characteristics of ultra-thin amorphous carbon films |
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| 作者姓名： | 刘晓艳 王磊 童祎 |
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| 作者单位： | College of Electronic and Optical Engineering&College of Microelectronics, Nanjing University of Posts and Telecommunications, Nanjing 210023, China |
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| 基金项目： | 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);the Foundation of Jiangxi Science and Technology Department,China(Grant No.20202ACBL212001). |
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| 摘 要： | 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.
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| 关 键 词： | amorphous carbon DENSITY optical properties electronic structure density functional theory |
| 收稿时间： | 2021-01-29 |
First-principles study of structural and opto-electronic characteristics of ultra-thin amorphous carbon films |
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| Xiao-Yan Liu,Lei Wang,Yi Tong.First-principles study of structural and opto-electronic characteristics of ultra-thin amorphous carbon films[J].Chinese Physics B,2022,31(1):16102-016102. |
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| Authors: | Xiao-Yan Liu Lei Wang Yi Tong |
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| Affiliation: | College of Electronic and Optical Engineering&College of Microelectronics, Nanjing University of Posts and Telecommunications, Nanjing 210023, China |
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| 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. |
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| Keywords: | amorphous carbon density optical properties electronic structure density functional theory |
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