Investigating charge carrier scattering processes in anisotropic semiconductors through first-principles calculations: the case of p-type SnSe

Autor(es)

Chaves, Anderson S. ^[1] ; Gonzalez-Romero, Robert Luis ^[2] ; Melendez, Juan J. ^{[3, 4]} ; Antonelli, Alex ^{[1, 5]}

Afiliação do(s) autor(es)

^[1] Univ Estadual Campinas, Inst Fis Gleb Wataghin, UNICAMP, BR-13083859 Campinas, SP - Brazil

^[2] Univ Pablo de Olavide, Dept Sistemas Fis Quim & Nat, Ctra Utrera, Km 1, Seville 41013 - Spain

^[3] Univ Extremadura, Dept Phys, Ave Elvas S-N, Badajoz 06006 - Spain

^[4] Inst Adv Sci Comp Extremadura ICCAEx, Avda Elvas S-N, Badajoz 06006 - Spain

^[5] Univ Estadual Campinas, Ctr Computat Engn & Sci, UNICAMP, BR-13083859 Campinas, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Physical Chemistry Chemical Physics; v. 23, n. 2, p. 900-913, JAN 14 2021.
• Citações Web of Science: 0

Resumo

Efficient ab initio computational methods for the calculation of the thermoelectric transport properties of materials are of great interest for energy harvesting technologies. The constant relaxation time approximation (CRTA) has been largely used to efficiently calculate thermoelectric coefficients. However, CRTA usually does not hold for real materials. Here we go beyond the CRTA by incorporating realistic k-dependent relaxation time models of the temperature dependence of the main scattering processes, namely, screened polar and nonpolar scattering by optical phonons, scattering by acoustic phonons, and scattering by ionized impurities with screening. Our relaxation time models are based on a smooth Fourier interpolation of Kohn-Sham eigenvalues and its derivatives, taking into account non-parabolicity (beyond the parabolic or Kane models), degeneracy and multiplicity of the energy bands on the same footing, within very low computational cost. In order to test our methodology, we calculated the anisotropic thermoelectric transport properties of the low temperature phase (Pnma) of intrinsic p-type and hole-doped tin selenide (SnSe). Our results are in quantitative agreement with experimental data, regarding the evolution of the anisotropic thermoelectric coefficients with both temperature and chemical potential. Hence, from this picture, we also obtained the evolution and understanding of the main scattering processes of the overall thermoelectric transport in p-type SnSe. (AU)

• Processo FAPESP: 15/26434-2 - Estudo das Proriedades eletrônicas, estruturais e de transporte de materiais para aplicações termoelétricas através de cálculos ab initio
• Beneficiário: Anderson Silva Chaves
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 16/23891-6 - Modelagem computacional da matéria condensada
• Beneficiário: Alex Antonelli
• Modalidade de apoio: Auxílio à Pesquisa - Temático
• Processo FAPESP: 17/26105-4 - EMU concedido no processo 2016/23891-6 cluster computacional de alto desempenho
• Beneficiário: Alex Antonelli
• Modalidade de apoio: Auxílio à Pesquisa - Programa Equipamentos Multiusuários
• Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
• Beneficiário: Munir Salomao Skaf
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• Processo FAPESP: 19/26088-8 - Estudo da dopagem dos compostos calcogênios As2Se3 e As2S3 através de cálculos de primeiros princípios
• Beneficiário: Anderson Silva Chaves
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 10/16970-0 - Modelagem computacional da matéria condensada: uma abordagem em múltiplas escalas
• Beneficiário: Alex Antonelli
• Modalidade de apoio: Auxílio à Pesquisa - Temático