Moin Muhammad, Anwar Abdul Waheed, Ali Anwar, Nabi Shafqat, Bashir M Zeeshan, Ali Shahid, Bilal Shahid, Haq Najam Ul
Department of Physics, University of Engineering and Technology, Lahore, 54890, Pakistan.
Department of Physics, Comsats University Lahore, Lahore, 54000, Pakistan.
J Mol Model. 2023 Jan 19;29(2):44. doi: 10.1007/s00894-022-05425-z.
Zinc oxide (ZnO) exhibits bulk-like behavior and is modified by radium doping to attain favorable electronic properties. The elastic and mechanical response of ZnO is much more favorable than ZnO material. The change in thermal expansion, Debye temperature, free energy, entropy, and specific heat leads it to be a good candidate for thermodynamic applications at low and high temperatures. Optical properties like dielectric function, absorption, refraction, reflection, and refractive index obtained after suitable doping transform the material as optically active. ZnO has low reflectivity and zero absorption below the electronic band gap as compared to ZnO in a wider spectral range. Our analyses on doped ZnO and ZnO make us confident for a wide range of applications in optoelectronic and anti-bacterial treatment in biomedical devices. Especially due to high flexibility and high light transmission, ZnO is an excellent applicant for transparent electrodes.
Density functional theory has been employed in consistency with generalized gradient approximation (GGA) with PBEsol to analyze the structural, electronic, elastic, mechanical, thermodynamic, and optical response of pure and Ra-doped (ZnO and ZnO) materials.
氧化锌（ZnO）呈现出块状行为，并通过镭掺杂进行改性以获得良好的电子性能。ZnO的弹性和力学响应比ZnO材料更优异。热膨胀、德拜温度、自由能、熵和比热的变化使其成为低温和高温热力学应用的理想候选材料。经过适当掺杂后获得的诸如介电函数、吸收、折射、反射和折射率等光学性质使该材料具有光学活性。与更宽光谱范围内的ZnO相比，ZnO在电子带隙以下具有低反射率和零吸收。我们对掺杂ZnO和ZnO的分析使我们对其在生物医学设备中的光电子和抗菌治疗等广泛应用充满信心。特别是由于高柔韧性和高透光率，ZnO是透明电极的优秀候选材料。
采用密度泛函理论并结合广义梯度近似（GGA）中的PBEsol来分析纯ZnO和镭掺杂的ZnO（ZnO和ZnO）材料的结构、电子、弹性、力学、热力学和光学响应。
