Experimental and DFT study of BaLaCuS3: Direct band gap semiconductor

BaLaCuS 3 powder was prepared by sulphidation method. The shape of powder particles is irregular and place in the range of 10–100 μm. The electronic, elastic and vibrational properties were evaluated with the use of DFT method. According to the electronic band structure calculation the BaLaCuS 3 is a direct wide band gap semiconductor with E d g = 2.0 eV while the energy of indirect transition is equal to 2.2. eV and it indicates that the BaLaCuS 3 is a promising material for efficient underwater solar cells. Calculated compressibility of BaLaCuS 3 is found to be identical to germanium and zinc blende modification of zunc sulfide. • The rate of synthesis of BaLaCuS3 by the proposed method is almost ten times faster than the ampoule synthesis method. • BaLaCuS 3 is a direct wide band gap semiconductor with E d g = 2.0 eV while the energy of indirect transition is equal to 2.2. eV. • BaLaCuS 3 is a promising material for efficient underwater solar cells. • Semiconducting behaviors of BaLaCuS 3 connected with CuS 4 tetrahedra and La ions.