Details

Autor(en) / Beteiligte

• Rani, Upasana
• Kamlesh, Peeyush Kumar
• Agarwal, Rohit
• Kumari, Jyoti
• Verma, Ajay Singh

Titel

Electronic and thermo‐physical properties of double antiperovskites X6SOA2 (X = Na, K and A = Cl, Br, I): A non‐toxic and efficient energy storage materials

Ist Teil von

• International journal of quantum chemistry, 2021-10, Vol.121 (19), p.n/a

Ort / Verlag

Hoboken, USA: John Wiley & Sons, Inc

Erscheinungsjahr

2021

Link zum Volltext

Quelle

Wiley Online Library All Journals

Beschreibungen/Notizen

• We have explored the structural, electronic and transport parameters of cubic double antiperovskite structure X6SOA2 (X = Na, K and A = Cl, Br, I) using density functional theory followed by the solution of Boltzmann transport equation with constant relaxation time approximation. The exchange and correlation potential are described by the PBE‐GGA; the Becke‐Johnson approach modified by Tran and Blaha (TB‐mBJ) has been used to model the exchange‐correlation potential. Band gap of these materials have been found in between 2.85–4.24 eV. Thermoelectric properties have been computed at 300, 600 and 900 K. It has been found that figure of merit of double antiperovskite materials approaches to unity in both n‐ and p‐type regions. Hence these materials may turn out to be potential thermoelectric candidates. As these properties of the titled compounds have been explored for the very first time, hence, this work may open a new panorama for various detailed experimental and theoretical studies in the quest for non‐toxic, environmentally safe, and efficient energy sources. Seebeck coefficient as a function of chemical potential; for Na6SOA2; and K6SOA2 (X = Na and K; A = Cl, Br and I) at 300, 600 and 900 K.