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| 1 | Theoretical investigations of electrical transport properties in CoSb3 skutterudites under hydrostatic loadings显示文摘CoSb_3-based skutterudites have been a benchmark mid-temperature thermoelectric material under intensive experimental and theoretical studies for decades.Doping and filling, to the first order, alter the crystal lattice constant of CoSb3 in the context of 'chemical pressure.' In this work, we employed ab initio density functional theory in conjunction with semiclassical Boltzmann transport theory to investigate the mechanical properties and especially how hydrostatic loadings, i.e., 'physical pressure,' impact the electronic band structure, Seebeck coefficient,and power factor of pristine CoSb_3. It is found that hydrostatic pressure enlarges the band gap, suppresses the density of states(DOS) near the valence band edge, and fosters the band convergence between the valley bands and the conduction band minimum(CBM). By contrast,hydrostatic tensile reduces the band gap, increases the DOS near the valence band edge, and diminishes the valley bands near the CBM. Therefore, applying hydrostatic pressure provides an alternative avenue for achieving band convergence to improve thermoelectric properties of N-type CoSb3, which is further supported by our carrier concentration studies. These results provide valuable insight into the further improvement of thermoelectric performance of CoSb3-based skutterudites via a synergy of physical and chemical pressures. | Chongze Hu Peter Ni Li Zhan Huijuan Zhao Jian He Terry M. Tritt Jingsong Huang Bobby G. Sumpter | 2018 | Rare Metals2018，37，4： | 5 |
| 2 | Thermoelectric materials: holey and unholey semiconductors 显示文摘 | Tritt T M | 1999 | Science1999，283，： | 2 |
| 3 | Thermoelectrics run hot and cold 显示文摘 | Terry M Tritt | 1996 | Science1996，272，5266： | 2 |
| 4 | Alterations in the expression of the DNA repair/redox enzyme APE/ref-1 in epithelial ovarian cancers显示文摘 | Moore DH Michael H Tritt R | 2000 | Clin Cancer Res2000，6，2： | 1 |
| 5 | Histology-specific expression of a DNA repair process in pediatric rhabdomyosarcomas显示文摘 | Thomson B Tritt R Davis M | 2001 | J Pediatr Hematol Oncol2001，23，4： | 1 |
| 6 | Strategies for the investigation of new bulk materials for thermoelectric apphcations 显示文摘 | Tritt TM | 1999 | Science1999，283，： | 1 |
| 7 | CCRS-dependent homing of naturally occurring CD4+ regulatory T cells to sites of Leishmania major infection favors pathogen persistence显示文摘 | Yurchenko E Tritt M V Hay | | 0，，11： | 1 |
| 8 | Alterations in the expression of the DNA repair/redox enzyme APE/ref-1 in epithelial ovarian cancers显示文摘 | Moore D H Michael H Tritt R | 2000 | Clin Cancer Res2000，6，2： | 1 |
| 9 | Thermoelectric materials,phenomena,and applications: A bird's eye view显示文摘 | Tritt T M Subramanian M A | 2006 | MRS Bulletin2006，31，03： | 1 |
| 10 | Thermoelectrie properties of Yb-filled Ge-compensated CoSb3 skutterudite materials 显示文摘 | Lamberton G A Tedstrom R H Tritt T M | 2005 | Journal of Applied Physics2005，97，11： | 1 |
| 11 | Thermoelectric materials,phenomena,and applications:a bird's eye view显示文摘 | TRITT T M SUBRAMANIAN M A | 2006 | MRS Bulletin2006，31，03： | 1 |
| 12 | Holey and unholey semiconductors显示文摘 | Tritt T M | 1999 | Sci- ence1999，283，5403： | 1 |
| 13 | Thermoelectric ma- terials' phenomena,and applications:A bird's eye view 显示文摘 | Tritt T M Subramanian M A | 2006 | MRS Bull2006，31，3： | 1 |
| 14 | Thermoelectric phenomena,materials and applications显示文摘 | TRITT T M | 2011 | Ann Rev Mater Res2011，41，： | 1 |
| 15 | 显示文摘 | Abbott EE Kolis JW Lowhorn ND Sams W Tritt TM | 2004 | Mater Res Soc Syrup P2004，793，： | 1 |
| 16 | Holey and unholy semiconductors 显示文摘 | Tritt T M | 1999 | Science1999，283，5403： | 1 |
| 17 | Holey and unholy semiconductors显示文摘 | Tritt TM | 1999 | Science1999，283，： | 1 |
| 18 | In situ synthesis and thermoelectric properties of La-doped Mg-2 (Si, Sn) composites 显示文摘 | Zhang Q He J Zhao XB Zhang SN Zhu TJ Yin H Tritt TM | 2008 | Journal of Physics D-Applied Physics2008，41，： | 1 |
| 19 | Alterations in the expression of the DNA repair/redox enzyme APE/ref-1 in epithelial ovarian cancers显示文摘 | MOORE D H MICHAEL H TRITT R | 2000 | Clin Cancer Res2000，6，2： | 1 |
| 20 | Thermoelectric materials: holey and unholey semiconductors 显示文摘 | Tritt T M | 1999 | Science1999，283，5403： | 1 |
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