A direct approach to calculate the temperature dependence of the electronic relaxation time in 2D semiconductors from Boltzmann transport theory

Autor: Tromer, Raphael Matozo
Přispěvatelé: UNIVERSIDADE ESTADUAL DE CAMPINAS
Rok vydání: 2022
Předmět:
Zdroj: Repositório da Produção Científica e Intelectual da Unicamp
Universidade Estadual de Campinas (UNICAMP)
instacron:UNICAMP
Popis: Agradecimentos: We acknowledge financial support from the Brazilian Government Agencies: CAPES for projects: "Physical properties of nanostructured materials" (Grant No. 3195/2014) via its Science Without Borders program and "Efficiency in uptake, production and distribution of photovoltaic energy distribution as well as other renewable sources of renewable energy sources" (Grant No. 88881.311780/2018-00) via CAPES PRINT-UFPR and CNPq for Grant Nos. 304532/2019-3 (MGEL), 436859/2018, and 313462/2020 (LFCP). R.M.T. acknowledges financial support from FAPESP. We also thank the High Performance Computing Center (NPAD) at UFRN for the provision of computational resources Abstract: We devise a simple heuristic method for obtaining the relaxation time and electrical conductivity dependence on the temperature of carriers in 2D semiconductors. The approach is computationally straightforward. It relies on the BoltzTraP algorithm (from the Boltzmann transport equation), on a direct fitting procedure, and on a proper scaling at a reference temperature. The approach provides a good estimate for the figure of merit ZT, an important characterization of thermoelectricity in materials. We employ our approach to analyze promising 2D systems for thermoelectric applications, namely, nitrogenated holey graphene (NHG), boron-doped NHG, and tungsten disulfide 2D- WS2. In all these cases, our results agree with computationally expensive calculations available in the literature at a fraction of the computing time COORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIOR - CAPES CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQ FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESP Fechado
Databáze: OpenAIRE
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