[16a-PA2-1~6] 13.2 Exploratory Materials, Physical Properties, Devices

[16a-PA2-6] Band gap evaluation of ternary and quaternary chalcopyrite-type semiconductors by high-throughput calculations

〇Daiki Mikita¹, Yusuke Noda^1,2 (1.Grad. Sch. CSSE, Kyushu Inst. Tech., 2.DS-AI Res. Ctr., Kyusyu Inst. Tech.)

Keywords:

semiconductor,Density Functional Theory (DFT),high-throughput calculations

Chalcopyrite-type semiconductors are promising candidates for optoelectronic devices and energy-conversion materials. In this study, we evaluated the band gaps (E_g) of ternary and quaternary derivative structures (with and without vacancies) using high-throughput first-principles calculations based on density functional theory (DFT). We sampled 1,000 crystal structure models that satisfy charge neutrality and identified candidates with relatively large band gaps, such as MgGa₂S₄ (E_g = 2.60 eV) and BeMg₄Ga₂S₈ (E_g = 2.38 eV).