中国物理B ›› 2016, Vol. 25 ›› Issue (10): 107801-107801.doi: 10.1088/1674-1056/25/10/107801
• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇 下一篇
Optoelectronic and thermoelectric properties of Zintl YLi3X2(X=Sb, Bi) compounds through modified Becke—Johnson potential
T Seddik, G Uğur, R Khenata, Ş Uğur, F Soyalp, G Murtaza, D P Rai, A Bouhemadou, S Bin Omran
- 1 Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 Algeria;
2 Department of Physics, Faculty of Science, Gazi University, 06500 Ankara, Turkey;
3 YüzüncüYıl University, Faculty of Education, Department of Physics, Van 65080, Turkey;
4 Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar, Pakistan;
5 Department of Physics, Pachhunga University College, Aizawl, India-796001;
6 Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif 1, 19000 Setif, Algeria;
7 Department of Physics and Astronomy, College of Science, King Saud University, P. O. Box 2455, Riyadh 11451, Saudi Arabia
Optoelectronic and thermoelectric properties of Zintl YLi3X2(X=Sb, Bi) compounds through modified Becke—Johnson potential
T Seddik1, G Uğur2, R Khenata1, Ş Uğur2, F Soyalp3, G Murtaza4, D P Rai5, A Bouhemadou6, S Bin Omran7
- 1 Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 Algeria;
2 Department of Physics, Faculty of Science, Gazi University, 06500 Ankara, Turkey;
3 YüzüncüYıl University, Faculty of Education, Department of Physics, Van 65080, Turkey;
4 Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar, Pakistan;
5 Department of Physics, Pachhunga University College, Aizawl, India-796001;
6 Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif 1, 19000 Setif, Algeria;
7 Department of Physics and Astronomy, College of Science, King Saud University, P. O. Box 2455, Riyadh 11451, Saudi Arabia
摘要： In the present work, we investigate the structural, optoelectronic and thermoelectric properties of the YLi3X2(X=Sb, Bi) compounds using the full potential augmented plane wave plus local orbital (FP-APW+lo) method. The exchange-correlation potential is treated with the generalized gradient approximation/local density approximation (GGA/LDA) and with the modified Becke-Johnson potential (TB-mBJ) in order to improve the electronic band structure calculations. In addition, the estimated ground state properties such as the lattice constants, external parameters, and bulk moduli agree well with the available experimental data. Our band structure calculations with GGA and LDA predict that both compounds have semimetallic behaviors. However, the band structure calculations with the GGA/TB-mBJ approximation indicate that the ground state of the YLi3Sb2 compound is semiconducting and has an estimated indirect band gap (Γ-L) of about 0.036 eV while the ground state of YLi3Bi2 compound is semimetallic. Conversely the LDA/TB-mBJ calculations indicate that both compounds exhibit semiconducting characters and have an indirect band gap (Γ-L) of about 0.15 eV and 0.081 eV for YLi3Sb and YLi3Bi2 respectively. Additionally, the optical properties reveal strong responses of the herein materials in the energy range between the IR and extreme UV regions. Thermoelectric properties such as thermal conductivity, electrical conductivity, Seebeck coefficient, and thermo power factors are also calculated.
中图分类号: (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))
- 78.20.Ci