羟基修饰单层砷烯及锑烯的电子结构与光学性质

doi:10.11896/cldb.19080074

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Abstract Using the first principle calculation based on the density functional theory, we have systematically investigated the structure stability and electronic properties of arsenene, antimonene, As-OH and Sb-OH. The results show that the lattice constant, bond angle and bond length of arsenene and antimonene become larger after being chemically decorated, the buckling height becomes smaller, and both have better stability. The electronic structure analysis shows that the As-OH and Sb-OH are converted into Dirac materials, which have high carrier mobility and band structure with good linear dispersion. The optical properties show that the absorption spectra of the As-OH and Sb-OH are obviously red-shifted, and the absorption effect on the solar spectrum is obviously enhanced, indicating that it has good application prospects in the field of optoelectro-nic equipment in the future.

Key words： arsenene antimonene electronic structure Dirac materials optical properties

Published: 04 June 2021

CLC number:

O641

Fund:Cultivating Project for Young Scholar at Hubei University of Medicine (2018QDJZR22).

About author:: Wenyu Fang, received his master's degree in condensed matter physics from Wuhan University of Technology in June 2013, and now is currently a lecturer of Hubei University of Medicine. He has published 10 journal papers as the first author. His research interests focus on solar selective absorbing coating design, electronic structure and optical properties of new two-dimensional materials. In addition, he presides over one municipal project and one college-level project, and parti-cipated in one project of Hubei Provincial Education Department.
Jun Zhao, male, Ph.D., associate professor of Hubei University of Medicine, mainly interested in computational physics and data science. In the past five years, he published 7 SCI papers. He presides over one muni-cipal level project, one college level project, and participates two national level projects.

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Cite this article:

FANG Wenyu,ZHANG Pengcheng,ZHAO Jun. The Electronic Structure and Optical Properties of Hydroxylated Arsenene/Antimonene[J]. Materials Reports, 2021, 35(10): 10017-10022.

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http://www.mater-rep.com/EN/10.11896/cldb.19080074 OR http://www.mater-rep.com/EN/Y2021/V35/I10/10017

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