First principles prediction of the solar cell efficiency of chalcopyrite materials AgMX2 (M=In, Al; X=S, Se, Te)

Abstract

Using the Spectroscopic Limited Maximum Efficiency, and Shockley and Queisser predictor models, we compute the solar efficiency of the chalcopyrites AgMX 2 (M=In,Al; X=S,Se,Te). The results presented are based on the estimation of the electronic and optical properties obtained from first principles density functional theory as well as the many-body perturbation theory calculations. The results from this report were consistent with the experimental data.The optical bandgap was accurately estimated from the absorption spectra, obtained by solving the Bethe and Salpeter equation. Fitting the Tauc's plot on the absorption spectra, we also predicted that the materials studied have a direct allowed optical transition. The theoretical estimations of the solar cell performance showed that the efficiencies from the Shockley and Queisser model are higher than those from the spectroscopic limited maximum efficiency model. This improvement is attributed to the absorption, the recombination processes and the optical transition accounted in the calculation of the efficiency.

Theoretical Insights on Pb‐Free Rhombohedral CsGeI3 over Cubic CsMX3 (M‐: Pb, Sn, Ge, and X‐: Cl, Br, I) Perovskite‐Based Single‐Junction Solar Cell with Efficiency >30%

“…To theoretically calculate power conversion efficiency (PCE) of solar cell, there are several predictor models based on principle of detailed balance such as Shockley–Queisser (SQ), SLME, spectroscopic‐limited practical efficiency, etc. [ 53 ] In SQ model, it is assumed that each photon with energy above of absorber only produces an electron–hole pair and therefore PCE of solar cell is determined by , where, is the number of incident photon per unit area per unit time above . This model is therefore less accurate in a sense that it doesn't consider the nature of bandgap and consequently it misses out on some recombination effects.…”

First-Principles Calculations of Thermoelectric Transport Properties of Quaternary and Ternary Bulk Chalcogenide Crystals

“…Although the TE properties of ADQ 2 (A = Cu, Ag; D = Ga, In; Q = Se, Te) chalcopyrite were studied extensively [58][59][60][61][62][63][64], much less research has been conducted on AuBQ 2 and AgAlQ 2 (Q = S, Se, Te). On the other hand, the electronic structure and optical properties of AuBQ 2 and AgAlQ 2 were reported recently [65,66] without the TE transport properties. The TE properties of the ternary chalcogenide crystals AgSbSe 2 and AgSbTe 2 were studied sixty years ago in the 1950s [67].…”