Screening of suitable cationic dopants for solar absorber material CZTS/Se: A first principles study

The earth abundant and non-toxic solar absorber material kesterite Cu2ZnSn(S/Se)(4) has been studied to achieve high power conversion efficiency beyond various limitations, such as secondary phases, antisite defects, band gap adjustment and microstructure. To alleviate these hurdles, we employed screening based approach to find suitable cationic dopant that can promote the current density and the theoretical maximum upper limit of the energy conversion efficiency (P(%)) of CZTS/Se solar devices. For this task, the hybrid functional (Heyd, Scuseria and Ernzerhof, HSE06) were used to study the electronic and optical properties of cation (Al, Sb, Ga, Ba) doped CZTS/Se. Our in-depth investigation reveals that the Sb atom is suitable dopant of CZTS/CZTSe and also it has comparable bulk modulus as of pure material. The optical absorption coefficient of Sb doped CZTS/Se is considerably larger than the pure materials because of easy formation of visible range exciton due to the presence of defect state below the Fermi level, which leads to an increase in the current density and P(%). Our results demonstrate that the lower formation energy, preferable energy gap and excellent optical absorption of the Sb doped CZTS/Se make it potential component for relatively high efficient solar cells

A molten salt test loop for component and instrumentation testing

Molten salt is an effective coolant for a wide range of applications, including nuclear reactors, concentrated solar power, and other high temperature industrial heat transfer processes. The technical readiness level of components and instrumentation for high-temperature molten salt applications needs improvement for molten salt to be more widely adopted. A molten salt test loop was designed, built, and commissioned as a test bed to address these issues. The molten salt test loop at Abilene Christian University was built out of 316 stainless steel with a forced flow centrifugal-type pump, and was instrumented for remote operation. A low-temperature molten nitrate salt was used in this system, which was designed to operate at temperatures up to 300 ◦C and flow rates up to 90 liters per minute. This paper describes the loop design, computational fluid dynamics modeling, construction, and commissioning details. An outline of the data acquisition and control systems is presented. Salt samples were taken before and after introduction into the loop, and melting points were measured both before and after salt circulation. Performance of the system is discussed as well as improvements required for higher temperature loops envisioned for the future

Electronic structure, linear, nonlinear optical susceptibilities and birefringence of CuInX2 (X = S, Se, Te) chalcopyrite-structure compounds

The electronic structure, linear and nonlinear optical properties have been calculated for CuInX2 (X=S, Se, Te) chalcopyrite-structure single crystals using the state-of-the-art full potential linear augmented plane wave (FP-LAPW) method. We present results for band structure, density of states, and imaginary part of the frequency-dependent linear and nonlinear optical susceptibilities. We find that these crystals are semiconductors with direct band gaps. We have calculated the birefringence of these crystals. The birefringence is negative for CuInS2 and CuInSe2 while it is positive for CuInTe2 in agreement with the experimental data. Calculations are reported for the frequency-dependent complex second-order non-linear optical susceptibilities . The intra-band and inter-band contributions to the second harmonic generation increase when we replace S by Se and decrease when we replace Se by Te. We find that smaller energy band gap compounds have larger values of in agreement with the experimental data and previous theoretical calculations.Comment: 17 pages, 6 figure