Structure, bonding nature and transition dynamics of amorphous Te

Te has drawn many interest due to the excellent electrical and optical performances in both bulk and 2D scale. Although amorphous phase usually generates some particular characteristics, relevant studies are still inadequate. By using ab initio molecular dynamics (AIMD) simulations, we have explored...

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Bibliographic Details
Published inScripta materialia Vol. 202; p. 114011
Main Authors Qiao, Chong, Xu, Meng, Wang, Songyou, Wang, Cai-Zhuang, Ho, Kai-Ming, Miao, Xiangshui, Xu, Ming
Format Journal Article
LanguageEnglish
Published Elsevier Ltd 01.09.2021
Subjects
Amorphous Te
Bonding nature
Local structure
Molecular dynamics
Molecular dynamics
Local structure
Bonding nature
Amorphous Te
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Summary:Te has drawn many interest due to the excellent electrical and optical performances in both bulk and 2D scale. Although amorphous phase usually generates some particular characteristics, relevant studies are still inadequate. By using ab initio molecular dynamics (AIMD) simulations, we have explored the dynamics and structure of Te during amorphization process. The large fraction of 2- and 3-coordinated Te results in an average coordination number of 2.43 in amorphous Te (a-Te), deviating from the “8-N rule”. The 2-coordinated chain structures and the 3- and 4-coordinated defective octahedral clusters, together with 25.3% voids, make a-Te a flexible and fragile glass. As a result, a mid-gap state is observed in the electronic density of states. Our study deepens the insight on a-Te, which is useful for the design of novel electronic and optical devices. [Display omitted] Amorphous Te is composed of chain structures (green) by 2-coordinated Te and octahedral network structures (red) by over-coordinated Te, in which the network structures are connected by the chain structures.
ISSN:1359-6462
1872-8456
DOI:10.1016/j.scriptamat.2021.114011