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

Author

Listed:
  • 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)

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.

Suggested Citation

  • Limin Chen & Yanbin Zhang & Kun Zhang & Xin Huang & Jun Li & Qiyun Xie, 2020. "Structural transformation and electronic properties of 2-Methyl-2H-naphtho[1,8-de]triazine under hydrostatic compression," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 31(09), pages 1-15, September.
    • Handle: RePEc:wsi:ijmpcx:v:31:y:2020:i:09:n:s0129183120501338
    DOI: 10.1142/S0129183120501338
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