Electrical Transport Properties and Band Structure of CuInSe₂ under High Pressure

Abstract

Chalcopyrite-structured semiconductor CuInSe2 has received considerable attention owing to its promising electrical and optical properties for nonlinear optical instruments and photovoltaic solar cells. In view of these interesting properties of CuInSe2, it is thought to be worthwhile to study the high-pressure electrical transport behavior of this compound. Herein, we use in situ Hall-effect measurements, temperature-dependent electrical resistivity measurements, and first-principles calculations to conduct a comprehensive study on the carrier behavior and the band structure of CuInSe2 under high pressure. The resistivity shows an obvious increase with pressure and reaches the maximum value at 7.2 GPa, indicating that pressure enlarges the band gap which has been confirmed by the result of the subsequent band structure calculations. Dramatic changes in electrical transport parameters, such as Hall coefficient, Hall mobility, carrier concentration, and electrical resistivity, are detected at 7.2 GPa, which are attributed to the structural phase transition from the chalcopyrite to the NaCl-type structure. In addition, a semiconductor-to-semiconductor transition is also observed to be associated with the structure transformation, which is different from the previous theoretical prediction. The result of the band structure calculations illustrates that CuInSe2 reaches the maximum band gap of 1.201 eV at 7.0 GPa. However, the pressure coefficient of the band gap dE i/dP is lower than that of similar binary compounds which can be explained by the combination of structural distortion effect and a p–d hybridization effect under pressure. These results provide a certain guiding role for the practical applications of the materials.

Investigation of electronic and optical properties of alkali atom doped CuInSe2 using density functional theory

“…In this context, copper indium diselenide (CuInSe 2 ) has shown its potential in various photovoltaic applications due to its extraordinary properties such as, high absorption coefficient, stability, flexible energy band gap and thermal annealing tolerance [1,2]. The thin film solar cells of CuInSe 2 (CISe) have shown conversion efficiency of 15%-19%, that makes CISe a promising material for photovoltaic devices [3,4]. In past two decades, CISe has been investigated by various research groups to highlight its properties and potential in photovoltaic and optoelectronic applications.…”

First-principles study for physical properties and stability of Li based chalcopyrite semiconductors: Reliable for green energy sources

“…These compounds having many applications likewise in photovoltaic devices, linear and non-linear optical devices etc. [3][4], these compounds are low and direct band gap semiconductors ranging from 1eV to 3eV [5][6]. Which are useful in semiconductor as well as in photovoltaic devices.…”

SYNTHESIS OF CuInSe2(CIS) NANOSHEETS BY TWO LIQUID PHASE METHODS AND PHOTOELECTRIC PROPERTIES OF CIS THIN FILMS

“…Liquid phase method has become the main method to synthesize CIS materials [20][21][22][23] due to its controllable stoichiometric ratio and simple doping process. However, when CIS-based materials are synthesized by liquid phase method, the main currently used reducing agents such as hydrazine hydrate [20], ethylenediamine [24], oleylamine [17,25], etc [26]. are harmful, which are easy to cause environmental pollution during the preparation of the materials.…”