Electronic and optical properties of pristine and Li/Na/K/Mg/Ca decorated net-Y: First-principles calculations

Li，Bai1,2; Shao，Zhi Gang1,3,4; Feng，Yu Tao1

2021-09-01

10.1016/j.mseb.2021.115269

Materials Science and Engineering B-Advanced Functional Solid-State Materials   影响因子和分区

0921-5107

1873-4944

In this manuscripts, first principles based on density functional theory are used to study the optical properties of pristine and alkali/alkaline-earth metal atoms decorated net-Y. Based on the data of reflection, absorption, refraction, complex dielectric function and loss function under three different polarization, the optical properties of pristine and decorated net-Y are studied for the first time. The results show that the alkali/alkaline-earth metal decorated net-Y exhibits a significant optical response in a wide frequency range of 0 eV–27.0 eV. Under E and E polarization, alkali metals and alkaline-earth metals can notably change the reflection, refraction, absorption, and energy loss of net-Y. Under E polarization, except that net-Y exhibits a certain optical response in the higher ultraviolet band, there is no obvious response in other frequency ranges, and the modification of alkali/alkaline-earth metals will not have a significant impact on the optical properties of net-Y. Meanwhile, under E and E polarization, with the increase of the modified atomic number, the static dielectric constant, the maximum reflection coefficient, the static refractive index and the maximum absorption coefficient all show different degrees of oscillation behavior, not monotonic changes. Under E polarization, the relative optical property coefficients do not change significantly. These results imply that the optical performance of net-Y can be effectively controlled by changing the type of modified alkali/alkaline-earth metals atoms.

2D Materials First-principles Net-Y Optical properties

SCI ; EI

英语

其他

National Natural Science Foundation of China[52072132] ; Natural Science Foundation of Guangdong Province[2018A030313322]

Materials Science ; Physics

Materials Science, Multidisciplinary ; Physics, Condensed Matter

WOS:000681068200003

ELSEVIER

20212610575319

Atoms ; Calculations ; Density functional theory ; Energy dissipation ; Magnesium ; Refraction ; Refractive index

Energy Losses (industrial and residential):525.4 ; Magnesium and Alloys:542.2 ; Alkaline Earth Metals:549.2 ; Light/Optics:741.1 ; Mathematics:921 ; Probability Theory:922.1 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4

2-s2.0-85108807643

Scopus

1.Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials,Guangdong Engineering Technology Research Center of Efficient Green Energy and Environment Protection Materials,SPTE,South China Normal University,Guangzhou,510006,China
2.Department of Materials Science and Engineering,Southern University of Science and Technology,Shenzhen,518055,China
3.Guangdong-Hong Kong Joint Laboratory of Quantum Matter,Frontier Research Institute for Physics,South China Normal University,Guangzhou,510006,China
4.Advanced Energy Science and Technology Guangdong Laboratory,Huizhou,516000,China

Li，Bai,Shao，Zhi Gang,Feng，Yu Tao. Electronic and optical properties of pristine and Li/Na/K/Mg/Ca decorated net-Y: First-principles calculations[J]. Materials Science and Engineering B-Advanced Functional Solid-State Materials,2021,271.

Li，Bai,Shao，Zhi Gang,&Feng，Yu Tao.(2021).Electronic and optical properties of pristine and Li/Na/K/Mg/Ca decorated net-Y: First-principles calculations.Materials Science and Engineering B-Advanced Functional Solid-State Materials,271.

Li，Bai,et al."Electronic and optical properties of pristine and Li/Na/K/Mg/Ca decorated net-Y: First-principles calculations".Materials Science and Engineering B-Advanced Functional Solid-State Materials 271(2021).