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Atomistic Simulations of CdS Morphologies

机译：CdS形态的原子模拟

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Atomistic simulations based on the static lattice model are performed to calculate the equilibrium and growth morphologies of CdS polymorphs. Morphologically important surfaces are optimized to calculate their structural and energetical properties such as surface and attachment energies. A common feature of all the nonpolar CdS surfaces is the outward movement of their anions and the inward movement of their cations. The relaxation of surfaces is critically important as it changes the surface and attachment energies significantly. The {11 (2) over bar0} surface has the lowest surface energy (0.58 J/m(2)) for the wurtzite phase of CdS, whereas {110} surface has the lowest surface energy (0.62 J/m(2)) for the zincblend phase of CdS. The {10 (1) over bar0}, {12 (3) over bar0}, and {1 (1) over bar 00} surfaces of wurtzite CdS all have the same surface energy value (0.60 J/m(2)), which is very close to that of {11 (2) over bar0} surface. Therefore, all these surfaces appear in the equilibrium morphology of the wurtzite CdS. The equilibrium morphology of the zincblend CdS is completely dominated by the {110} surface. The growth morphology of the wurtzite CdS consists of {10 (1) over bar0}, {1 (1) over bar 00}, {0001}, and {000 (1) over bar} surfaces. The growth morphology of the zincblend CdS is found to be identical to its equilibrium morphology and, therefore, includes only the {110} surface.
机译：进行基于静态晶格模型的原子模拟，以计算CdS多晶型物的平衡和生长形态。对形态学上重要的表面进行了优化，以计算其结构和能量特性，例如表面和附着能。所有非极性CdS表面的共同特征是其阴离子的向外运动和阳离子的向内运动。表面的松弛至关重要，因为它会显着改变表面和附着能。对于CdS纤锌矿相，{0}上方的{11（2）表面具有最低的表面能（0.58 J / m（2）），而{110}表面具有最低的表面能（0.62 J / m（2））用于CdS的锌混合相。纤锌矿CdS的{10（1）在bar0}上，{12（3）在bar0}上和{1（1）在bar00}上的表面能量值都相同（0.60 J / m（2）），它非常接近{bar0}表面上的{11（2）}。因此，所有这些表面都以纤锌矿CdS的平衡形态出现。锌合金CdS的平衡形态完全由{110}表面决定。纤锌矿CdS的生长形态由{0（在bar0）上方的{1（1），{00（在bar 00}上方的）（1），{0001}和在bar}（上方）的{000（1））组成。发现锌掺合物CdS的生长形态与其平衡形态相同，因此仅包括{110}表面。

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