Tuning of Energy Band Gaps in Ternary Semiconductors
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.
S. J. CHUA, J. H. TENG, O. WADA, R. DE LA RUE and X. H. TANG
R. John, "Tuning of Energy Band Gaps in Ternary Semiconductors", Advanced Materials Research, Vol. 31, pp. 164-166, 2008