无机材料学报2024，Vol.39Issue(4)：416-422,7.DOI:10.15541/jim20230392
铱衬底上金刚石外延形核与生长:第一性原理计算
Heteroepitaxial Diamond Nucleation and Growth on Iridium:First-principle Calculation
摘要
Abstract
Heteroepitaxy provides an effective path for the synthesis of diamond wafers.After more than 20 years of development,the diamond nucleation and growth technology on iridium substrates has enabled to prepare crystals with a maximum diameter of 3.5 inches,which opens a door to application diamond as ultimate semiconductor in the future chip industry.However,a series of problems that occur on heterogeneous substrates,such as surface nucleation,bias process window,and diamond epitaxial growth,need to overcome from the perspective of growth thermodynamics.In this study,aiming at the key issue how diamond can achieve epitaxial nucleation and growth in chemical vapor deposition atmosphere,a simulation study was carried out on the nucleation and growth process of diamond at the atomic scale based on the first-principle calculation.The results show that the adsorption of C atoms on the surface of the Ir substrate is more stable than that on the bulk phase,which indicates that diamond nucleation can only occur on the substrate surface.The number of C atoms of sp3 hybridization in the amorphous hydrogenated carbon layer increases firstly and then decreases with the increase of ion kinetic energy under ion bombardment,confirming the existence of the ion kinetic energy or bias voltage window in the high-density nucleation of diamond.The interfacial binding energy is the lowest(about-0.58 eV/C)when diamond is epitaxially grown along the Ir substrate,meaning that the interface binding energy is the decisive thermodynamic factor for the epitaxial growth.In conclusion,this study clarifies the thermodynamic mechanism of single crystal diamond epitaxial growth under the bias-assisted ion bombardment,and points out a great significant guidance for the growth of diamond and other carbon based semiconductors.关键词
金刚石/异质外延/形核生长/第一性原理/结合能Key words
diamond/heteroepitaxy/nucleation and growth/first-principle/binding energy分类
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王伟华,张磊宁,丁峰,代兵,韩杰才,朱嘉琦,贾怡,杨宇..铱衬底上金刚石外延形核与生长:第一性原理计算[J].无机材料学报,2024,39(4):416-422,7.基金项目
国家重点研发计划(2020YFA0709700,2016YFE0201600) （2020YFA0709700,2016YFE0201600）
国家自然科学基金(52072087) （52072087）
广东省重点研发计划(2020B010169002) （2020B010169002）
黑龙江省自然科学基金(YQ2020E008) （YQ2020E008）
中央高校基本科研业务费专项资金(HIT.OCEF.2022048)National Key R&D Program of China(2020YFA0709700,2016YFE0201600) （HIT.OCEF.2022048）
National Natural Science Foundation of China(52072087) （52072087）
Guangdong Key Research and Development Program(2020B010169002) （2020B010169002）
Heilongjiang Natural Science Foundation(YQ2020E008) （YQ2020E008）
The Fundamental Research Funds for the Central Universities(HIT.OCEF.2022048) （HIT.OCEF.2022048）
