First-principle study of electronic, optical and transport properties for (Zn/Cd)Sc2Se4 spinel chalcogenides

被引：0
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作者：
Hind Althib
Tahani H Flemban
A I Aljameel
Abeer Mera
M G B Ashiq
Q Mahmood
Bakhtiar Ul Haq
Syed Awais Rouf
机构：
[1] Imam Abdulrahman Bin Faisal University,Basic and Applied Scientific Research Center
[2] Imam Abdulrahman Bin Faisal University,Department of Physics, College of Science
[3] Imam Mohammad Ibn Saud Islamic University,Department of Physics, College of Science
[4] Prince Sattam Bin Abdulaziz University,Physics Department, College of Arts and Science
[5] Kafrelsheikh University,Physics Department, Faculty of Science
[6] King Khalid University,Advanced Functional Materials and Optoelectronics Laboratory, Department of Physics, Faculty of Science
[7] University of Education,Division of Science and Technology, Department of Physics
来源：
Bulletin of Materials Science | 2021年 / 44卷
关键词：
Density functional theory; optoelectronic; thermoelectric; figure of merits; renewable energy;
D O I：
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中图分类号：
学科分类号：
摘要：
The spinel chalcogenides Zn/CdSc2Se4 are evaluated by first-principle approach to compute optoelectronic and transport characteristics. The formation energy computations favour their thermodynamic stability. The direct bandgaps 1.0 and 0.80 eV are evaluated of the most versatile modified Becke and Johnson potential. The optical spectra have been analysed in terms dielectric constants. The absorption region expands from visible to ultraviolet, which is suitable for optoelectronics. The bandgap-dependent transport characteristics are addressed by classical theory of Boltzmann using BoltzTraP code, and a high figure of merit was noted. Finally, electron density measures the polar covalent bond in Sc-Se and Zn/Cd-Se.
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