Tuning of Energy Band Gaps in Ternary Semiconductors

Abstract:

The first principle investigations on electronic structure of ABC2 (A = Cd; B = Si, Ge, Sn; C= P, As) pnictides using the Tight Binding Linear Muffin Tin Orbital (TB-LMTO) method within the Atomic Sphere Approximation (ASA) is reported. Variation of Eg with pressure reveals the direct and pseudodirect natures of these compounds. CdSiP2 shows a pseudo direct and CdGeP2, CdSnP2, CdSiAs2, CdGeAs2 and CdSnAs2 show direct band gap natures. Semiconductor to metal transition at high pressures is observed. Metallisation volumes (V/Vo) m and pressures (Pm), bulk modulus (Bo) and its pressure derivative (Bo 1) are reported. Correlation connecting Bo and the unit cell volume (Vo) is established.

• Periodical: Advanced Materials Research (Volume 31)
• Pages: 164-166
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.31.164
• Online since: November 2007
• Authors: Rita John
• Keywords: Bulk Modulus, Direct Compound, Metallisation, Pseudodirect Compound, Ternary Pnictides

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