Results 81 to 90 of about 10,545 (141)

Comprehensive study of the physical and optoelectronic properties of A₂AgIrF₆ (A = Cs, Rb, and K) double perovskites for energy harvesting applications: a DFT approach. [PDF]

RSC Adv
Rayhan MA, Hossain MM, Uddin MM, Ali MA.
europepmc   +1 more source

Band Gap Engineering of Cu2ZnSnX4 (X = S, Se and Te) Quaternary Semiconductors Using PBE-GGA, TB-mBJ and mBJ+U Potentials

International Journal of Materials, Mechanics and Manufacturing, 2020
J. Bhavani, Rita John
openaire   +1 more source

Bridging first-principles calculations and device simulations of A₃GaI₆ (A = K, Rb, Cs) double perovskites for next-generation solar cells: DFT, AIMD, and SCAPS-1D. [PDF]

RSC Adv
Jehangir MA, Rabhi S, Makhloufi R, Shimul AI, Khan AN, Bouderbala YI, Alsalmi OH, Sadaf S, Alam MW.   +8 more
europepmc   +1 more source

Benchmarking Density Functional Theory for Accurate Calculation of Nitride Band Gaps. [PDF]

J Chem Theory Comput
Mohn CE, Fjellvåg H, Vajeeston P, Valldor M, Bergum K.   +4 more
europepmc   +1 more source

First-principles study of X₂TlAgCl₆ (X = K, Rb, Cs) double perovskites for high-performance optoelectronic and thermoelectric devices. [PDF]

Sci Rep
Shah SH, Alomar M, Al Huwayz M, Girma WM, Safeen A.   +4 more
europepmc   +1 more source

CHIPS-TB: Evaluating Tight-Binding Models for Metals, Semiconductors, and Insulators. [PDF]

J Phys Chem C Nanomater Interfaces
Park IJ, Choudhary K.
europepmc   +1 more source

Structural, electronic, optical, and thermoelectric properties of CaXO₃ (X = Si, Ge, Ti) perovskite for photovoltaics and optical devices. [PDF]

Sci Rep
Fatmi M, Ghebouli MA, Bouferrache K, Ghebouli B, Alomairy S, Jaipallah Abdelmageed Abualreish M, Smerat A, Yaylacı M.   +7 more
europepmc   +1 more source

Effect of spin polarization on multifunctional physical properties of the quaternary Heusler alloys CrZCoSn (Z = Zr, Hf) for energy technologies: A comprehensive DFT study. [PDF]

Sci Rep
Kumar K, Dixit A, Mishra AK, Mishra S, Sharma R.   +4 more
europepmc   +1 more source

Ferromagnetic and half metallic properties of BaFeO₃ and CaFeO₃ for spintronic applications. [PDF]

Sci Rep
Bouferrache K, Habila MA, Ghebouli MA, Alomairy S, Alanazi FK, Fatmi M, Ghebouli B.   +6 more
europepmc   +1 more source

First-principles identification of PtTiGe and PtTiPb as high-efficiency thermoelectric half-Heuslers. [PDF]

Sci Rep
Manzoor M, Ali ABM, Sharma R, Mohammad NFA, Asad J, Sardor S, Hayitov A, Al-Harbi FF.   +7 more
europepmc   +1 more source