{"id":6621,"date":"2025-10-21T06:17:10","date_gmt":"2025-10-21T06:17:10","guid":{"rendered":"https:\/\/sgs.kibu.ac.ke\/?p=6621"},"modified":"2025-11-21T04:36:16","modified_gmt":"2025-11-21T04:36:16","slug":"density-functional-theory-study-of-structural-mechanical-electronic-optical-thermal-and-thermoelectric-properties-of-bage2p2-and-bage2as2","status":"publish","type":"post","link":"https:\/\/kibu.ac.ke\/sgs\/density-functional-theory-study-of-structural-mechanical-electronic-optical-thermal-and-thermoelectric-properties-of-bage2p2-and-bage2as2\/","title":{"rendered":"DENSITY FUNCTIONAL THEORY STUDY OF STRUCTURAL, MECHANICAL, ELECTRONIC, OPTICAL, THERMAL AND THERMOELECTRIC PROPERTIES OF BaGe2P2 AND BaGe2As2"},"content":{"rendered":"\t\t
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Student\u2019s Name:
\nNameme Debora<\/h3>\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t
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Supervisors:
\n1. Michael Nakitare Waswa
\n2. George S. Manyali<\/h3>\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t
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Master of Science in Physics<\/h3>\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t
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ABSTRACT<\/h2>\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t
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Thermoelectric generators (TEG) offer promising opportunity of converting heat into electrical energy. There is the need to explore highly efficient thermoelectric (TE) materials with aim of improving the performance of TEG. Among the TE materials investigated, are Zintl compounds which have recently gained a lot of interest because of their high figure of merit. The structural, elastic, electronic, and optical properties of BaGe2<\/sub>As2<\/sub> and BaGe2<\/sub>P2<\/sub> have been studied theoretically, however their thermoelectric properties have yet to be documented. The current study analyzed the structural, elastic, electrical, optical, thermal and thermoelectric characteristics of BaGe2<\/sub>As2<\/sub> and BaGe2<\/sub>P2<\/sub> zintl phase compounds. This work used density functional theory in Quantum ESPRESSO code, as well as additional processing codes as Thermo-pw and BoltzTrap. The estimated lattice constants were consistent with other theoretical and experimental results, indicating the study’s validity. Both compounds are brittle, elastically anisotropic, mechanically and thermodynamically stable. They also possess indirect band gaps of 0.73 eV and 1.14 eV for BaGe2<\/sub>As2<\/sub> and BaGe2<\/sub>P2<\/sub>, respectively. The PDOS analysis shows that P and As in BaGe2<\/sub>P2<\/sub> and BaGe2<\/sub>As2<\/sub> dominate the conduction band, whereas Ge dominates the valence band in both instances. The analysis of frequency-dependent optical properties reveals that BaGe2<\/sub>P2<\/sub> has significantly higher absorption coefficients compared to BaGe2<\/sub>As2<\/sub>, indicating that BaGe2<\/sub>P2<\/sub> is a more effective optical absorber. Additionally, the figure of merit for BaGe2<\/sub>P2<\/sub> increases with rising temperature, reaching 0.593 at 1000K. In contrast, the figure of merit for BaGe2<\/sub>As2<\/sub> increases with temperature up to 800K but then begins to decline. This pattern suggests that BaGe2<\/sub>P2<\/sub> is a superior thermoelectric material compared to BaGe2<\/sub>As2<\/sub>.<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t

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Student\u2019s Name: Nameme Debora Supervisors: 1. Michael Nakitare Waswa 2. George S. Manyali Master of Science in Physics ABSTRACT Thermoelectric generators (TEG) offer promising opportunity of converting heat into electrical energy. There is the need to explore highly efficient thermoelectric (TE) materials with aim of improving the performance of TEG. Among the TE materials investigated, […]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"elementor_header_footer","format":"standard","meta":{"footnotes":""},"categories":[10],"tags":[],"class_list":["post-6621","post","type-post","status-publish","format-standard","hentry","category-theses"],"yoast_head":"\nDENSITY FUNCTIONAL THEORY STUDY OF STRUCTURAL, MECHANICAL, ELECTRONIC, OPTICAL, THERMAL AND THERMOELECTRIC PROPERTIES OF BaGe2P2 AND BaGe2As2 - School of Graduate Studies<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/kibu.ac.ke\/sgs\/density-functional-theory-study-of-structural-mechanical-electronic-optical-thermal-and-thermoelectric-properties-of-bage2p2-and-bage2as2\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"DENSITY FUNCTIONAL THEORY STUDY OF STRUCTURAL, MECHANICAL, ELECTRONIC, OPTICAL, THERMAL AND THERMOELECTRIC PROPERTIES OF BaGe2P2 AND BaGe2As2 - School of Graduate Studies\" \/>\n<meta property=\"og:description\" content=\"Student\u2019s Name: Nameme Debora Supervisors: 1. Michael Nakitare Waswa 2. George S. Manyali Master of Science in Physics ABSTRACT Thermoelectric generators (TEG) offer promising opportunity of converting heat into electrical energy. There is the need to explore highly efficient thermoelectric (TE) materials with aim of improving the performance of TEG. 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