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DFT Study of Skutterudite CoSb3 and In0.2Co4Sb12 Thermoelectric Heterostructures with 2D–WSe2
ChemistrySelect ( IF 1.9 ) Pub Date : 2018-08-27 , DOI: 10.1002/slct.201801870
Ephraim Muriithi Kiarii 1 , Krishna Kuben Govender 1, 2 , Messai Adenew Mamo 1 , Penny Poomani Govender 1
ChemistrySelect ( IF 1.9 ) Pub Date : 2018-08-27 , DOI: 10.1002/slct.201801870
Ephraim Muriithi Kiarii 1 , Krishna Kuben Govender 1, 2 , Messai Adenew Mamo 1 , Penny Poomani Govender 1
Affiliation
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Recently, two–dimensional WSe2 transition–metal dichalcogenides have been used for novel electronic devices. However, its influence on the electronic and optical properties of thermoelectric Skutterudite CoSb3 and In0.2Co4Sb12 is unknown. Despite the increased potential of energy conversion obtained by doping CoSb3 with indium, further theoretical study is necessary to understand the origin of this enhancement. Heterostructures of hybrid WSe2/CoSb3 and WSe2/In0.2Co4Sb12 are investigated in this study using a density functional theory calculation. The electronic structure, energy, geometry optimisation and optical properties are analysed for the individual components in the heterostructure. The obtained results show that pure CoSb3 has a bandgap of 0.456 eV, and In0.2Co4Sb12 has a zero bandgap, while the calculated bandgap for WSe2 is found to be 1.482 eV. The heterostructures show an exceptional absorption in the infrared region where the heat energy mainly dominates. The charge transfer study indicates a built–in potential at the interface, which ensures easy separation of charge generated carriers and thus, improved the thermoelectric performance.
中文翻译：
用2D–WSe2对Skutterudite CoSb3和In0.2Co4Sb12热电异质结构进行DFT研究
最近，二维WSe 2过渡金属二卤化二硫已用于新型电子设备。但是，其对热电Skutterudite CoSb 3和In 0.2 Co 4 Sb 12的电子和光学性能的影响尚不清楚。尽管通过用铟掺杂CoSb 3获得的能量转换潜力增加，但仍需要进一步的理论研究来了解这种增强作用的起因。WSe 2 / CoSb 3和WSe 2 / In 0.2 Co 4 Sb 12杂化物的异质结构使用密度泛函理论计算对本研究进行了研究。针对异质结构中的各个组件分析了电子结构，能量，几何形状优化和光学特性。获得的结果表明，纯CoSb 3的带隙为0.456 eV，In 0.2 Co 4 Sb 12的带隙为零，而计算出的WSe 2的带隙为1.482 eV。异质结构在主要以热能为主的红外区域显示出异常的吸收。电荷转移研究表明，界面处有内置电势，可确保容易分离电荷产生的载流子，从而改善了热电性能。
更新日期：2018-08-27
中文翻译：
用2D–WSe2对Skutterudite CoSb3和In0.2Co4Sb12热电异质结构进行DFT研究
最近，二维WSe 2过渡金属二卤化二硫已用于新型电子设备。但是，其对热电Skutterudite CoSb 3和In 0.2 Co 4 Sb 12的电子和光学性能的影响尚不清楚。尽管通过用铟掺杂CoSb 3获得的能量转换潜力增加，但仍需要进一步的理论研究来了解这种增强作用的起因。WSe 2 / CoSb 3和WSe 2 / In 0.2 Co 4 Sb 12杂化物的异质结构使用密度泛函理论计算对本研究进行了研究。针对异质结构中的各个组件分析了电子结构，能量，几何形状优化和光学特性。获得的结果表明，纯CoSb 3的带隙为0.456 eV，In 0.2 Co 4 Sb 12的带隙为零，而计算出的WSe 2的带隙为1.482 eV。异质结构在主要以热能为主的红外区域显示出异常的吸收。电荷转移研究表明，界面处有内置电势，可确保容易分离电荷产生的载流子，从而改善了热电性能。
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