Structural, electronic, optical and mechanical properties of InP alloyed with Zn, Si, Sn and S under pressure: First-principles calculation

Pressure‐Induced Formation of Quaternary Compound and In−N Distribution in InGaAsN Zincblende from Ab Initio Calculation

“…For the quaternary compound (InGaAsN), the local density approximation schemes of Ceperley‐Alder‐Perdew‐Zunger (LDA‐CAPZ) is used in the correlation functional term. By comparison of basic parameters in Table , the LDA result is in good agreement with the experimental result for III–V compounds, especially the lattice parameters and bulk modulus of GaAs and InP . To analyze the In−N distributions in In x Ga 1‐x As 26 N, the supercell (3×3×3 primitive cells of GaAs) was generated in zinc blende (ZB) structure by replacing N atom on the As sites and substituting Ga sites for In atoms (2, 3 or 4).…”

“…These are very well in agreement with those observed in the III-V (InP) alloys system from the previous work. [8] Although the free energies of GaAsN system increased under an external stress, the energy barriers of In substitution in the host GaAsN reduced under the increasing pressure.…”

“…The crystal structures of pure and doped GaAs compounds transform from the semiconductor in zincblende structure to the semimetal phase at the 1 st phase transition in the range of 7–12 GPa ,. In the previous research, it was found that high‐pressure condition reduces the formation enthalpy of doped III–V compounds, especially that of InP alloys . Both doping and alloying methods are commonly used to improve the electronic and optical properties of III–V semiconductors to achieve the highest photoabsorption coefficient in photovoltaic process .…”

“…High-pressure compression in scale of gigapascal (GPa) is one of powerful methods to change the structural and electronic structures of semiconductor materials. [6][7][8] The crystal structures of pure and doped GaAs compounds transform from the semiconductor in zincblende structure to the semimetal phase at the 1 st phase transition in the range of 7-12 GPa. [1,3] In the previous research, it was found that high-pressure condition reduces the formation enthalpy of doped III-V compounds, especially that of InP alloys.…”

“…[1,3] In the previous research, it was found that high-pressure condition reduces the formation enthalpy of doped III-V compounds, especially that of InP alloys. [8] Both doping and alloying methods are commonly used to improve the electronic and optical properties of III-V semiconductors to achieve the highest photoabsorption coefficient in photovoltaic process. [8][9][10][11][12][13][14][15] The quaternary III-V compounds, especially In-GaAsN grown on GaAs substrate had shown high potential as the third layer in ultrahigh-efficiency multilayer photovoltaic cells.…”