Proceedings ArticleDOI
First principles study on the elastic and electronic properties of CdX (X = S, Se and Te)
Sheetal Sharma,Ajay Verma,Bimal Kumar Sarkar,Rajiv Bhandari,V. K. Jindal +4 more
- Vol. 1393, Iss: 1, pp 229-230
Reads0
Chats0
TLDR
In this article, the elastic and electronic properties of Cadmium chalcogenide (cubic zincblende (ZB) structure) using standard Kohn-Sham self consistent density functional theory method (DFT) that uses non conserving pseudopotentials in fully nonlocal form within the generalized gradient approximation (GGA) for the exchange correlation potential.Abstract:
Wide band gap semiconductors are emerging as a potential candidate for optically active materials in blue green spectral region and operating at high power level and high temperature. CdX, X = S, Se and Te are wide band gap semiconductors having applications in optoelectronics devices. In this paper we investigated the elastic and electronic properties of Cadmium chalcogenide (cubic zinc‐blende (ZB) structure) using standard Kohn‐Sham self consistent density functional theory method (DFT) that uses non conserving pseudopotentials in fully nonlocal form within the generalized gradient approximation (GGA) for the exchange‐correlation potential. The independent elastic constants, C11, C12 and C44, are calculated from direct computation of stresses generated by small strains. The shear modulus and Young's modulus are estimated for CdX. Using the GGA for the exchange correlation potential, the calculated direct fundamental band gap value is in very good agreement with the measured one.read more
Citations
More filters
Journal ArticleDOI
Theoretical calculations of structural, electronic, and elastic properties of CdSe 1-x Te x : A first principles study
Muhammad Shakil,Muhammad Zafar,Shabbir Ahmed,Muhammad Raza-ur-rehman Hashmi,M. A. Choudhary,Tahir Iqbal +5 more
TL;DR: In this article, the plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of CdSe1−x Te x in the zinc blende phase.
Journal ArticleDOI
Influence of doping of mercury atom(s) on optoelectronic properties of binary cadmium chalcogenides - A density functional theory based investigation with different exchange-correlation functionals and including spin-orbit coupling
Manish Debbarma,Utpal Sarkar,Utpal Sarkar,Bimal Debnath,Sayantika Chanda,Debankita Ghosh,Rahul Bhattacharjee,Rahul Bhattacharjee,Surya Chattopadhyaya +8 more
TL;DR: In this article, the influence of doping of mercury atom(s) on optoelectronic properties of binary cadmium chalcogenides have been investigated theoretically by designing the mercury doped ternary alloys in B3 phase at some specific Hg-concentrations using DFT based FP-LAPW methodology.
Journal ArticleDOI
Calculations of the structural and optoelectronic properties of cubic CdxZn1−xSeyTe1−y semiconductor quaternary alloys using the DFT-based FP-LAPW approach
Sayantika Chanda,Debankita Ghosh,Bimal Debnath,Manish Debbarma,Rahul Bhattacharjee,Rahul Bhattacharjee,Surya Chattopadhyaya +6 more
TL;DR: In this paper, the structural and optoelectronic properties of CdxZn1−xSeyTe1−y quaternary alloys have been calculated using the density functional theory (DFT)-based full potential (FP)-linearized augmented plane wave (LAPW) approach.
Journal ArticleDOI
Density Functional Calculations of Elastic and Thermal Properties of Zinc-Blende Mercury–Cadmium-Chalcogenide Ternary Alloys
Manish Debbarma,Subhendu Das,Bimal Debnath,Debankita Ghosh,Sayantika Chanda,Rahul Bhattacharjee,Rahul Bhattacharjee,Surya Chattopadhyaya +7 more
TL;DR: Density functional calculations are carried out on elastic and thermal properties of zinc-blende specimens within HgxCd1−xS, Hg xCd 1−xSe and Hg XCd 2−xTe ternary systems.
Journal ArticleDOI
Novel mechanical behaviors of wurtzite CdSe nanowires
TL;DR: In this article, the tensile mechanical properties and behaviors of [0001]-oriented Wurtzite CdSe nanowires were studied using molecular dynamics simulations, and three distinct structures were found: the WZ wire, a body-centered tetragonal structure with four-atom rings (BCT-4), and a structure that consists of ten-atom chains with two four-atoms rings (TAR-4).