{"title":"在金属有机气相外延条件下具有阶梯和扭结的边形 AlN(0001) 和 GaN(0001) 表面的结构稳定性:第一原理研究","authors":"Toru Akiyama*, and , Takahiro Kawamura, ","doi":"10.1021/acs.cgd.4c00121","DOIUrl":null,"url":null,"abstract":"<p >The structural stability of vicinal AlN(0001) and GaN(0001) surfaces with steps and kinks under metal-organic vapor-phase epitaxy (MOVPE) conditions is investigated on the basis of density functional calculations. The calculated surface energies and kink formation energies demonstrate that the step edges without kinks, in which N dangling bonds and N–H bonds appear, are stable compared to those with kinks over the wide range of Al and Ga chemicals for AlN and GaN surfaces, respectively. The stabilization of the surface with kinks is understood by considering the numbers of dangling bonds and N–H bonds that are generated/eliminated by the kinks. The analysis of electronic states caused by the steps and kinks is also carried out for their identification in future experiments. The results shed some insights for understanding the relationship between surface morphology and growth conditions during MOVPE of nitride semiconductors.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":null,"pages":null},"PeriodicalIF":3.2000,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Structural Stability of Vicinal AlN(0001) and GaN(0001) Surfaces with Steps and Kinks under Metal–Organic Vapor-Phase Epitaxy Condition: A First-Principles Study\",\"authors\":\"Toru Akiyama*, and , Takahiro Kawamura, \",\"doi\":\"10.1021/acs.cgd.4c00121\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >The structural stability of vicinal AlN(0001) and GaN(0001) surfaces with steps and kinks under metal-organic vapor-phase epitaxy (MOVPE) conditions is investigated on the basis of density functional calculations. The calculated surface energies and kink formation energies demonstrate that the step edges without kinks, in which N dangling bonds and N–H bonds appear, are stable compared to those with kinks over the wide range of Al and Ga chemicals for AlN and GaN surfaces, respectively. The stabilization of the surface with kinks is understood by considering the numbers of dangling bonds and N–H bonds that are generated/eliminated by the kinks. The analysis of electronic states caused by the steps and kinks is also carried out for their identification in future experiments. The results shed some insights for understanding the relationship between surface morphology and growth conditions during MOVPE of nitride semiconductors.</p>\",\"PeriodicalId\":34,\"journal\":{\"name\":\"Crystal Growth & Design\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.2000,\"publicationDate\":\"2024-07-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Crystal Growth & Design\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acs.cgd.4c00121\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Crystal Growth & Design","FirstCategoryId":"92","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.cgd.4c00121","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
摘要
基于密度泛函计算,研究了在金属有机气相外延(MOVPE)条件下,具有阶梯和扭结的AlN(0001)和GaN(0001)临近表面的结构稳定性。计算得出的表面能和扭结形成能表明,对于 AlN 和 GaN 表面而言,在铝和镓化学物质的宽范围内,分别出现 N 悬挂键和 N-H 键的无扭结阶梯边缘比有扭结阶梯边缘稳定。考虑到磕碰产生/消除的悬挂键和 N-H 键的数量,就能理解有磕碰表面的稳定性。此外,还分析了台阶和扭结引起的电子状态,以便在今后的实验中识别它们。这些结果为理解氮化物半导体 MOVPE 过程中表面形貌与生长条件之间的关系提供了一些启示。
Structural Stability of Vicinal AlN(0001) and GaN(0001) Surfaces with Steps and Kinks under Metal–Organic Vapor-Phase Epitaxy Condition: A First-Principles Study
The structural stability of vicinal AlN(0001) and GaN(0001) surfaces with steps and kinks under metal-organic vapor-phase epitaxy (MOVPE) conditions is investigated on the basis of density functional calculations. The calculated surface energies and kink formation energies demonstrate that the step edges without kinks, in which N dangling bonds and N–H bonds appear, are stable compared to those with kinks over the wide range of Al and Ga chemicals for AlN and GaN surfaces, respectively. The stabilization of the surface with kinks is understood by considering the numbers of dangling bonds and N–H bonds that are generated/eliminated by the kinks. The analysis of electronic states caused by the steps and kinks is also carried out for their identification in future experiments. The results shed some insights for understanding the relationship between surface morphology and growth conditions during MOVPE of nitride semiconductors.
期刊介绍:
The aim of Crystal Growth & Design is to stimulate crossfertilization of knowledge among scientists and engineers working in the fields of crystal growth, crystal engineering, and the industrial application of crystalline materials.
Crystal Growth & Design publishes theoretical and experimental studies of the physical, chemical, and biological phenomena and processes related to the design, growth, and application of crystalline materials. Synergistic approaches originating from different disciplines and technologies and integrating the fields of crystal growth, crystal engineering, intermolecular interactions, and industrial application are encouraged.