First-principles design of cubic TaCu3Se4 as a high-absorption and mechanically robust semiconductor for photovoltaic and optoelectronic applications
MATERIALS TODAY COMMUNICATIONS, cilt.54, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 54
- Basım Tarihi: 2026
- Doi Numarası: 10.1016/j.mtcomm.2026.115741
- Dergi Adı: MATERIALS TODAY COMMUNICATIONS
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Compendex, INSPEC
- Recep Tayyip Erdoğan Üniversitesi Adresli: Evet
Özet
We present a systematic first-principles reassessment of the structural, electronic, optical, and mechanical properties of the cubic quaternary compound TaCu3Se4 (space group P-43m) using (DFT) as implemented in the Wien2k full-potential linearized augmented plane-wave (FP-LAPW) code. Previous studies have reported important properties of TaCu3Se4/Cu3TaSe4 and related sulvanite compounds; therefore, the present work focuses on a unified FP-LAPW/Wien2k treatment combining electronic, optical, elastic, hardness, acoustic, and Debyetemperature analyses within a consistent computational framework. The exchange-correlation potential is treated within the (GGA) of (PBE), while the (mBJ) exchange potential is used for improved band gap accuracy. Structural optimization via the Birch-Murnaghan equation of state yields a lattice constant of a = 5.7128 & Aring;, an equilibrium volume of V0 1/4 186.38 & Aring;3 , and a bulk modulus of B0 = 80.25 GPa. Electronic band structure calculations reveal a semiconducting character with a GGA band gap of Eg = 1.655 eV, refined to 1.826 eV by the mBJ approach, placing TaCu3Se4 in the visible-to-near-infrared spectral window. Optical analysis via the complex dielectric function discloses a high maximum absorption coefficient of alpha max ti 2.08 & times; 106 cm-1 , a static refractive index of n(0) ti 2.33, and low reflectivity R(0) ti 0.160, properties that are potentially attractive for photovoltaic-related and optoelectronic device applications. Derived mechanical parameters Young's modulus E = 170.25 GPa, shear modulus G = 73.29 GPa, Pugh's ratio B/G = 1.144, and Vickers hardness H-v ti 16.5-18.1 GPa identify TaCu3Se4 as a hard, brittle material. Acoustic velocities and a Debye temperature of theta D = 457.77 K further characterize its thermal behavior. These findings collectively establish TaCu3Se4 as a promising candidate for photodetectors, tandem photovoltaic-related absorbers, and multifunctional semiconductor technology, while further experimental validation remains desirable.