It is advisable to look into efficient and environmentally friendly materials that have the ability to turn lost energy into electricity in order to mitigate the rapid depletion of fossil fuels and the ensuing environ...It is advisable to look into efficient and environmentally friendly materials that have the ability to turn lost energy into electricity in order to mitigate the rapid depletion of fossil fuels and the ensuing environmental damage.In the present work density functional theory(DFT)was employed to analyze the structural,optical,electronic,and thermoelectric characteristics of novel half-Heusler AMnSb(A=La,Lu)materials.The structural stability of both compounds under consideration was verified by using the Birch-Murnaghan equations of states,which indicate that both compounds have structural stability due to ground-state energy levels being negative.Band structure and total density of state analysis display that LaMnSb has an energy band gap of 0.96 eV for spin-up(↑)and 0.21 eV for spin-down(↓)configurations.LuMnSb has band gap of 0.47 eV for spin-up and an indirect band gap of 0.3 eV for spin-down channel.In terms of its optical properties,LuMnSb exhibits maximal conductivity and absorption of electromagnetic radiation in the ultraviolet range(99-462 nm),which makes it a desirable material for optoelectronic applications.Moreover,the transport characteristics of the examined materials were computed by means of the Boltztrap code based on Boltzmann transport theory.The thermoelectric parameters,like the thermal conductivity,Seebeck coefficient,and electrical conductivity are computed in the 200-1200 K temperature range.These anticipated results suggest that AMnSb(A=La,Lu)compounds would be the best choice for thermoelectric and green energy applications.展开更多
基金the Deanship of Research and Graduate studies at King Khalid University for funding this work through a large group research project under grant number RGP2/96/45。
文摘It is advisable to look into efficient and environmentally friendly materials that have the ability to turn lost energy into electricity in order to mitigate the rapid depletion of fossil fuels and the ensuing environmental damage.In the present work density functional theory(DFT)was employed to analyze the structural,optical,electronic,and thermoelectric characteristics of novel half-Heusler AMnSb(A=La,Lu)materials.The structural stability of both compounds under consideration was verified by using the Birch-Murnaghan equations of states,which indicate that both compounds have structural stability due to ground-state energy levels being negative.Band structure and total density of state analysis display that LaMnSb has an energy band gap of 0.96 eV for spin-up(↑)and 0.21 eV for spin-down(↓)configurations.LuMnSb has band gap of 0.47 eV for spin-up and an indirect band gap of 0.3 eV for spin-down channel.In terms of its optical properties,LuMnSb exhibits maximal conductivity and absorption of electromagnetic radiation in the ultraviolet range(99-462 nm),which makes it a desirable material for optoelectronic applications.Moreover,the transport characteristics of the examined materials were computed by means of the Boltztrap code based on Boltzmann transport theory.The thermoelectric parameters,like the thermal conductivity,Seebeck coefficient,and electrical conductivity are computed in the 200-1200 K temperature range.These anticipated results suggest that AMnSb(A=La,Lu)compounds would be the best choice for thermoelectric and green energy applications.
