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Title: Theoretical Investigation of Delafossite-Cu2ZnSnO4 as a Promising Photovoltaic Absorber

Journal Article · · Nanomaterials
 [1];  [2];  [3];  [1];  [1];  [2];  [3]
  1. Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
  2. Pusan National University, Busan (Korea, Republic of)
  3. Gachon University, Seongnam (Korea, Republic of)
+ Show Author Affiliations

In the quest for efficient and cost-effective photovoltaic absorber materials beyond silicon, considerable attention has been directed toward exploring alternatives. One such material, zincblende-derived Cu2ZnSnS4 (CZTS), has shown promise due to its ideal band gap size and high absorption coefficient. However, challenges such as structural defects and secondary phase formation have hindered its development. In this study, we examine the potential of another compound, Cu2ZnSnO4 (CZTO), with a similar composition to CZTS as a promising alternative. Employing ab initio density function theory (DFT) calculations in combination with an evolutionary structure prediction algorithm, we identify that the crystalline phase of delafossite structure is the most stable among the 900 (meta)stable CZTO. Its thermodynamic stability at room temperature is also confirmed by the molecular dynamics study. Excitingly, this new phase of CZTO displays a direct band gap where the dipole-allowed transition occurs, making it a strong candidate for efficient light absorptions. Furthermore, the estimation of spectroscopic limited maximum efficiency (SLME) directly demonstrates the high potential of delafossite-CZTO as a photovoltaic absorber. Our numerical results suggest that delafossite-CZTO holds promise for future photovoltaic applications.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Gachon University, Seongnam (Korea, Republic of)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); National Research Foundation of Korea (NRF)
Grant/Contract Number:
AC05-00OR22725; AC02-05CH11231; BES-ERCAP0024568; NRF-2022R1F1A1072330; RS-2023-00210295; RS-2023-00301938; GCU-2021-1034
OSTI ID:
2281133
Journal Information:
Nanomaterials, Vol. 13, Issue 24; ISSN 2079-4991
Publisher:
MDPICopyright Statement
Country of Publication:
United States
Language:
English

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14 SOLAR ENERGY
computational material design
photovoltaic absorber
delafossite oxides