Enhanced mechanism of thermoelectric performance of Bi2Se3 using density functional theory

• DOI: 10.1007/s40243-020-00176-4
• Publication Date: 2020-08-04T15:04:53Z
• Authors: Muhammad Zamir Mo...; Mohamad Fariz Moh...; Afiq Radzwan; M. Mustaffa; Amiruddin Shaari; Oskar Hasdinor Ha...; Ab Malik Marwan Ali; Bakhtiar Ul Haq; Muhd Zu Azhan Yahya
• Keywords: Figure of Merit; Density of states; Bismuth telluride

Abstract Good thermoelectric performance is being sought to face major problems related energy, especially in the concern of usage energy on environmental impact. In this work, we investigate underlying mechanism enhance bismuth selenide (Bi 2 Se 3 ) by employing density functional theory (DFT) followed Boltzmann transport equation under relaxation time approximation. The structural, electronic, and properties were calculated analyzed. From analysis combined results electronic as function Fermi level, found that power factor Bi improved increasing electrical conductivity contributed large states light effective mass charge carriers. figure merit, other hand, enhanced Seebeck coefficient heavy decreasing thermal low states. We also both merit can be through n-type doping at 300 K p-type higher temperature (400 500 K).