Abstract
Due to the low absorption coefficients of crystalline silicon-based solar cells, researchers have focused on non-silicon semiconductors with direct band gaps for the development of novel photovoltaic devices. In this study, we use density functional theory to model the electronic structure of a large database of candidates to identify materials with ideal properties for photovoltaic applications. The first screening is operated at the GGA level to select only materials with a sufficiently small direct band gap. We extracted twenty-seven candidates from an initial population of thousands, exhibiting GGA band gap in the range 0.5–1 eV. More accurate calculations using a hybrid functional were performed on this subset. Based on this, we present a detailed first-principle investigation of the four optimal compounds, namely, TlBiS2, Ba3BiN, Ag2BaS2, and ZrSO. The direct band gap of these materials is between 1.1 and 2.26 eV. In the visible region, the absorption peaks that appear in the optical spectra for these compounds indicate high absorption intensity. Furthermore, we have investigated the structural and mechanical stability of these compounds and calculated electron effective masses. Based on in-depth analysis, we have identified TlBiS2, Ba3BiN, Ag2BaS2, and ZrSO as very promising candidates for photovoltaic applications.
Highlights
The solar energy reaching the earth amounts to approximately ten thousand times the primary energy usage by the world population
In a recently published article, we focused on TlBiS2, and have presented electronic band structure and optical spectra based on spin-orbit coupling (SOC) [12]
We employed band gap calculations based on generalized gradient approximation (GGA) on a pool of 1000 materials in order to identify twenty-seven possible candidates for photovoltaic applications
Summary
The solar energy reaching the earth amounts to approximately ten thousand times the primary energy usage by the world population. Researchers are making considerable efforts to develop solar cells based on alternative materials because silicon is an indirect band gap material with a low absorption coefficient. The band structure calculation for these presented materials is based on the generalized gradient approximation (GGA) that underestimates the value of the band gap This technique is efficient and time-effective in terms of computational resources, and it can be used for an initial screening of a large number of compounds. These are multinary compounds including conductors, semiconductors, and insulators Among these thousand non-silicon compounds, we considered twenty-seven of them with GGA band gap values in the range of 0.5–1.1 eV (Table S1 of Supplementary Materials). In a recently published article, we focused on TlBiS2 , and have presented electronic band structure and optical spectra based on spin-orbit coupling (SOC) [12]
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