Electronic, linear, and nonlinear optical properties of III-V indium compound semiconductors

摘要

We have made an extensive theoretical study of the electronic, linear, and nonlinear optical properties of the III-V indium compound semiconductors InX (X=P, As, and Sb) with the use of full potential linear augmented plane wave method. The results for the band structure, density of states, and the frequency-dependent linear and nonlinear optical responses are presented here and compared with available experimental data. Good agreement is found. Our calculations show that these compounds have similar electronic structures. The valence band maximum and the conduction band minimum are located at Gamma resulting in a direct energy gap. The energy band gap of these compounds decreases when P is replaced by As and As by Sb. This can be attributed to the increase in bandwidth of the conduction bands. The linear and nonlinear optical spectra are analyzed and the origin of some of the peaks in the spectra is discussed in terms of the calculated electronic structure. The calculated linear optical properties show very good agreement with the available experimental data. We find that the intra-and interband contributions of the second-harmonic generation increase when moving from P to As to Sb. The smaller energy band gap compounds have larger values of chi((2))(123)(0) in agreement with the experimental measurements and other theoretical calculations.