Enhanced mechanism of thermoelectric performance of Bi 2 Se 3 using density functional theory
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(2020) 9:15
ORIGINAL PAPER
Enhanced mechanism of thermoelectric performance of Bi2Se3 using density functional theory Muhammad Zamir Mohyedin1,2 · Mohamad Fariz Mohamad Taib1,2 · Afiq Radzwan3 · M. Mustaffa1 · Amiruddin Shaari3 · Oskar Hasdinor Hassan2,4 · Ab Malik Marwan Ali1,2 · Bakhtiar Ul Haq5 · Muhd Zu Azhan Yahya6 Received: 8 May 2020 / Accepted: 10 July 2020 © The Author(s) 2020
Abstract Good thermoelectric performance is being sought to face major problems related to energy, especially in the concern of the usage of energy on environmental impact. In this work, we investigate the underlying mechanism to enhance the thermoelectric performance of bismuth selenide ( Bi2Se3) by employing density functional theory (DFT) followed by the Boltzmann transport equation under relaxation time approximation. The structural, electronic, and thermoelectric properties were calculated and analyzed. From the analysis of combined results of thermoelectric properties and electronic properties as the function of the Fermi level, we found that the power factor of Bi2Se3 is improved by increasing electrical conductivity that contributed by the large density of states and light effective mass of charge carriers. The figure of merit, on the other hand, is enhanced by increasing Seebeck coefficient that contributed by heavy effective mass and decreasing thermal conductivity that contributed by low density of states. We also found that both power factor and figure of merit can be improved through n-type doping at 300 K and p-type doping at higher temperature (400 K and 500 K). Keywords Thermoelectricity · Density functional theory · Electronic · Seebeck coefficient · Figure of merit · Power factor
Introduction
* Mohamad Fariz Mohamad Taib [email protected] 1
Faculty of Applied Sciences, Universiti Teknologi MARA (UiTM), 40450 Shah Alam, Selangor, Malaysia
2
Ionic, Materials and Devices (iMADE) Research Laboratory, Institute of Science, Universiti Teknologi MARA (UiTM), 40450 Shah Alam, Selangor, Malaysia
3
Faculty of Science, Universiti Teknologi Malaysia, 81310 Skudai, Johor, Malaysia
4
Faculty of Art and Design, Universiti Teknologi MARA (UiTM), 40450 Shah Alam, Selangor, Malaysia
5
Advanced Functional Materials and Optoelectronics Laboratory (AFMOL), Faculty of Science, King Khalid University, Abha 9004, Saudi Arabia
6
Faculty of Defence Science and Technology, Universiti Pertahanan Nasional Malaysia, 57100 Kuala Lumpur, Malaysia
Thermoelectricity has become fascinating prospect for use in generating green energy especially from the processes of waste heat [1–3]. The narrow-band gap (0.3 eV) semiconductor such as Bi2Se3 has been recognized as an outstanding thermoelectric material [4–6]. Thermoelectric material’s unique properties is that it can convert waste heat to electrical energy directly [7, 8]. It has contributed to the development of many applications such as waste heat recovery, humidity sensors, solid-state generators and radiation sensors [9, 10]. The most attractive app
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