First principles investigation on Li or Sn codoped hexagonal tungsten bronzes as the near-infrared shielding material

doi:10.1088/1674-1056/ac598a

摘要/Abstract

摘要： The 52% energy of the solar radiation is contributed by near-infrared radiation (NIR, 780-2500 nm). Therefore, the material design for the energy-saving smart window, which can effectively shield NIR and has acceptable visible transmittance, is vital to save the energy consumed on the temperature control system. It is important to find a non-toxic stable material with excellent NIR-shielding ability and acceptable visible transmittance. The systematic first-principles study on Li_xSn_yWO₃ (x=0, 0.33, 0.66, and y=0, 0.33) exhibits that the chemical stability is a positive correlation with the doping concentration. After doping, the Fermi-energy upshifts into the conduction band, and the material shows metal-like characteristics. Therefore, these structures Li_xSn_yWO₃ (except the structure with x=0.33 and y=0) show pronounced improvement of NIR shielding ability. Our results indicate that when x=0 and y=0.33, the material exhibits the strongest NIR-shielding ability, satisfying chemical stability, wide NIR-shielding range (780-2500 nm), and acceptable visible transmittance. This work provides a good choice for experimental study on NIR shielding material for the energy-saving window.

关键词: density functional theory, electronic structure, near-infrared radiation shielding material

Abstract: The 52% energy of the solar radiation is contributed by near-infrared radiation (NIR, 780-2500 nm). Therefore, the material design for the energy-saving smart window, which can effectively shield NIR and has acceptable visible transmittance, is vital to save the energy consumed on the temperature control system. It is important to find a non-toxic stable material with excellent NIR-shielding ability and acceptable visible transmittance. The systematic first-principles study on Li_xSn_yWO₃ (x=0, 0.33, 0.66, and y=0, 0.33) exhibits that the chemical stability is a positive correlation with the doping concentration. After doping, the Fermi-energy upshifts into the conduction band, and the material shows metal-like characteristics. Therefore, these structures Li_xSn_yWO₃ (except the structure with x=0.33 and y=0) show pronounced improvement of NIR shielding ability. Our results indicate that when x=0 and y=0.33, the material exhibits the strongest NIR-shielding ability, satisfying chemical stability, wide NIR-shielding range (780-2500 nm), and acceptable visible transmittance. This work provides a good choice for experimental study on NIR shielding material for the energy-saving window.

Key words: density functional theory, electronic structure, near-infrared radiation shielding material

中图分类号: (Optical properties of bulk materials and thin films)

78.20.-e

88.40.fh (Advanced materials development) 95.85.Jq (Near infrared (0.75-3 μm))

Bo-Shen Zhou(周博深), Hao-Ran Gao(高浩然), Yu-Chen Liu(刘雨辰), Zi-Mu Li(李子木),Yang-Yang Huang(黄阳阳), Fu-Chun Liu(刘福春), and Xiao-Chun Wang(王晓春). First principles investigation on Li or Sn codoped hexagonal tungsten bronzes as the near-infrared shielding material[J]. 中国物理B, 2022, 31(5): 57804-057804.

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