Structural transformation and electronic properties of 2-Methyl-2H-naphtho[1,8-de]triazine under hydrostatic compression

Limin Chen, Yanbin Zhang, Kun Zhang, Xin Huang, Jun Li and Qiyun Xie
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Limin Chen: Advanced Electromagnetic Information Materials and Devices Research Center, Nanjing University of Posts and Telecommunications, Nanjing, P. R. China
Yanbin Zhang: Advanced Electromagnetic Information Materials and Devices Research Center, Nanjing University of Posts and Telecommunications, Nanjing, P. R. China
Kun Zhang: Advanced Electromagnetic Information Materials and Devices Research Center, Nanjing University of Posts and Telecommunications, Nanjing, P. R. China
Xin Huang: Advanced Electromagnetic Information Materials and Devices Research Center, Nanjing University of Posts and Telecommunications, Nanjing, P. R. China
Jun Li: #x2020;Mingde New Material Technology Co. Ltd, Anji, Zhejiang, P. R. China
Qiyun Xie: Advanced Electromagnetic Information Materials and Devices Research Center, Nanjing University of Posts and Telecommunications, Nanjing, P. R. China

International Journal of Modern Physics C (IJMPC), 2020, vol. 31, issue 09, 1-15

Abstract: In this work, the structural, electronic and absorption properties of 2-methyl-2H-naphtho-[1,8-de]triazine in the pressure ranges of 0–250GPa are studied in detail (hereinafter referred to as 2-methyl crystal). Density functional theory (DFT) is used to calculate the lattice constants, bond lengths and bond angles of 2-methyl under different pressures. The results show that the crystals undergo complex transformations under compression, and the major structural transformations occur at pressures of 90GPa and 210GPa with repeated formations and disconnections. In addition, the a- and c-directions of the 2-methyl are stiffer than the b-direction, which indicates that the compressibility of the crystal is anisotropic. From the specific analysis of the bandgaps of 2-methyl, we can know that the crystal is converted from semiconductor to metal at 90GPa. The absorption spectrum of the crystal also indicates that 2-methyl has a relatively high optical activity with the increasing pressure.

Keywords: DFT; high pressure; structural transformation; electronic structure; absorption spectra (search for similar items in EconPapers)
Date: 2020
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DOI: 10.1142/S0129183120501338

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