ZnO(110)衬底上单层黑磷烯的外延生长

二维黑磷烯作为新一代半导体材料,具有可调带隙和高载流子迁移率等优点,具有广阔的应用前景.但二维黑磷烯目前还不能直接大规模制备,限制了其进一步的研究和应用.分子束外延是一种广泛使用的具有较高外延质量的单晶薄膜生长方法,在制备二维黑磷烯方面具有广阔的应用前景.本文基于密度泛函理论计算筛选了ZnO(110)、GaN(110)、BP(110)和SiC(110)四种潜在的衬底,研究了二维黑磷烯在这些衬底上的生长情况.研究表明,ZnO(110)上的黑磷单层及团簇结构是稳定的,且磷在该表面扩散特性也有助于磷团簇的成核生长.本研究为高效制备二维黑磷烯及其他二维材料提供了有益的指导....

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Published in	化学物理学报（英文版） Vol. 37; no. 1; pp. 79 - 86
Main Authors	赵程宇, 张铭军, 赵宋焘, 李震宇
Format	Journal Article
Language	Chinese
Published	青岛科技大学化学与分子工程学院光电传感与生命分析教育部重点实验室,青岛 266042%中国科学技术大学精准智能化学重点实验室,合肥 230026 2024
Subjects	Ab initio molecular dynamics 外延生长从头算分子动力学密度泛函理论 Black phosphorene Density functional theory 黑磷烯 Epitaxial growth 过渡态理论方法 Climbing-image nudged elastic band
Online Access	Get full text
ISSN	1674-0068
DOI	10.1063/1674-0068/cjcp2304032

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Abstract	二维黑磷烯作为新一代半导体材料,具有可调带隙和高载流子迁移率等优点,具有广阔的应用前景.但二维黑磷烯目前还不能直接大规模制备,限制了其进一步的研究和应用.分子束外延是一种广泛使用的具有较高外延质量的单晶薄膜生长方法,在制备二维黑磷烯方面具有广阔的应用前景.本文基于密度泛函理论计算筛选了ZnO(110)、GaN(110)、BP(110)和SiC(110)四种潜在的衬底,研究了二维黑磷烯在这些衬底上的生长情况.研究表明,ZnO(110)上的黑磷单层及团簇结构是稳定的,且磷在该表面扩散特性也有助于磷团簇的成核生长.本研究为高效制备二维黑磷烯及其他二维材料提供了有益的指导.
AbstractList	二维黑磷烯作为新一代半导体材料,具有可调带隙和高载流子迁移率等优点,具有广阔的应用前景.但二维黑磷烯目前还不能直接大规模制备,限制了其进一步的研究和应用.分子束外延是一种广泛使用的具有较高外延质量的单晶薄膜生长方法,在制备二维黑磷烯方面具有广阔的应用前景.本文基于密度泛函理论计算筛选了ZnO(110)、GaN(110)、BP(110)和SiC(110)四种潜在的衬底,研究了二维黑磷烯在这些衬底上的生长情况.研究表明,ZnO(110)上的黑磷单层及团簇结构是稳定的,且磷在该表面扩散特性也有助于磷团簇的成核生长.本研究为高效制备二维黑磷烯及其他二维材料提供了有益的指导.
Abstract_FL	As a new generation of semi-conductor materials,two-di-mensional black phospho-rene(BlackP)has broad ap-plication prospects because of its tunable band gap and high carrier mobility.Howev-er,BlackP cannot be directly prepared on a large scale at present,which limits its fur-ther research and applica-tion.Molecular beam epitaxy is a widely used way to grow single crystal films with higher epi-taxial quality,which is promising for preparing BlackP.Herein,four potential substrates ZnO(110),GaN(110),BP(110)and SiC(110)were screened,and the growth of BlackP on these substrates was studied based on first principles.Our study shows that the structure of black phosphorus monolayer on ZnO(110)is stable and P diffusion on this surface has desir-able properties for BlackP growth.This study provides useful guidances for the effective preparation of BlackP and the growth of other two-dimensional materials.
Author	赵程宇李震宇张铭军赵宋焘
AuthorAffiliation	青岛科技大学化学与分子工程学院光电传感与生命分析教育部重点实验室,青岛 266042%中国科学技术大学精准智能化学重点实验室,合肥 230026
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Author_FL	Chengyu Zhao Zhenyu Li Songtao Zhao Mingjun Zhang
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